First-principles studies of ferroelectric oxides

Rabe, K. M.; Ghosez, Philippe

No full text

Contribution to collective works (Parts of books)

First-principles studies of ferroelectric oxides

Rabe, K. M.; Ghosez, Philippe

2007 • In Physics of Ferroelectrics: A Modern Perspective

Permalink
https://hdl.handle.net/2268/30858

Files (0)Send to Details Statistics Bibliography Similar publications

Files

Full Text

No document available.

Send to

RIS BibTex APA Chicago Permalink X Linkedin

Details

Abstract :

[en] The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified.

Disciplines :

Physics

Author, co-author :

Rabe, K. M.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

First-principles studies of ferroelectric oxides

Publication date :

2007

Main work title :

Physics of Ferroelectrics: A Modern Perspective

Publisher :

Springer-Verlag Berlin, Berlin, Germany

Collection name :

Topics in Applied Physics; 105

Pages :

117-174

Available on ORBi :

since 02 December 2009

Statistics

Number of views

165 (4 by ULiège)

Number of downloads

0 (0 by ULiège)

More statistics

Scopus citations^®

320

Scopus citations^®
without self-citations

299

Bibliography

D. Vanderbilt: First-principles based modeling of ferroelectrics, Curr. Opin. Solid State Mater. Sci. 2, 701 (1997) 117
L. Bellaiche: Piezoelectricity of ferroelectric perovskites from first principles, Curr. Opin. Solid State Mater. Sci. 6, 19 (2002) 117
R. Resta: Ab initio simulation of the properties of ferroelectric materials, Modell. Simul. Mater. Sci. Eng. 11, R69 (2003) 117, 118
R. E. Cohen: Theory of ferroelectrics: A vision for the next decade and beyond, J. Phys. Chem. Solids 61, 139 (1999) 117, 120
C. H. Ahn, K. M. Rabe, J.-M. Triscone: Ferroelectricity at the nanoscale: Local polarization in oxide thin films and heterostructures, Science 303, 488 (2004) 117
K. M. Rabe: Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices, Curr. Opin. Solid State Mater. Sci. 9, 122 (2005) 117, 149, 152
M. Sepliarsky, A. Asthagiri, S. R. Phillpot, M. G. Stachiotti, R. L. Migoni: Atomic-level simulation of ferroelectricity in oxide materials, Curr. Opin. Solid State Mater. Sci. 9, 107 (2005) 117
I. Ponomareva, I. I. Naumov, I. Kornev, H. Fu, L. Bellaiche: Modelling of nanoscale ferroelectrics from atomistic simulations, Curr. Opin. Solid State Mater. Sci. 9, 114 (2005) 117, 152
C. Ederer, N. A. Spaldin: Recent progress in first-principles studies of magnetoelectric multiferroics, Curr. Opin. Solid State Mater. Sci. 9, 128 (2005) 117
I. A. Kornev, H. Fu, L. Bellaiche: Properties of ferroelectric ultrathin films from first principles, J. Mater. Sci. 41, 137 (2006) 117, 152
U. V. Waghmare, K. M. Rabe: Dielectric properties of simple and complex oxides from first principles, in A. A. Demkov, A. Navrotsky (Eds.): Materials Fundamentals of Gate Dielectrics (Springer, New York 2005) 117, 137
B. P. Burton, E. Cockayne, S. Tinte, U. V. Waghmare: First-principles- based simulations of relaxor ferroelectrics, Phase Trans. 79, 91 (2006) 117, 123, 149
P. Ghosez, J. Junquera: First-principles modeling of ferroelectric oxide nanostructures, in M. Rieth, W. Schommers (Eds.): Handbook of Theoretical and Computational Nanotechnology, vol. 7 (ASP, Stevenson Ranch CA 2006) Chap. 13, pp. 623-728 117, 141, 142, 149, 152
M. Dawber, K. M. Rabe, J. F. Scott: Physics of thin-film ferroelectric oxides, Rev. Mod. Phys. 77, 1083 (2005) 117, 149, 152
R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (University Press, Cambridge 2004) 118
R. Dovesi, R. Orlando, C. Roetti, C. Pisani, V. R. Saunders: The periodic Hartree-Fock method and its implementation in the CRYSTAL code, Phys. Stat. Sol. B 217, 63 (2000) 118
H. Ishida, D. Wortmann, A. Liebsch: Electronic structure of SrVO 3(001) surfaces: A local density approximation plus dynamical mean-field theory calculation, Phys. Rev. B 73, 245421 (2006) 118, 120
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, D. C. Allan: First-principles computation of material properties: The ABINIT software project, Comput. Mater. Sci. 25, 478 (2002) URL:http://www.abinit.org 118, 120, 121
G. Kresse, J. Furthmüller: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996) URL: http://cms.mpi.univie.ac.at/vasp 118
S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi: URL: http://www. pwscf.org/ 118, 120, 121
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal: The SIESTA method for ab initio order-N materials simulation, J. Phys. Condens. Matter 14, 2745 (2002) URL: http://www.uam. es/siesta/ 118
P. Blaha, K. Schwarz, G. K. H. Medsen, D. Kvasnicka, J. Luitz: WIEN2k, An Augmented Plane-Wave + Local-Orbitals Program for Calculating Crystal Properties (Technische Universität Wien, Austria 2001) URL: http://www. wien2k.at 118
V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, C. M. Zicovich-Wilson: CRYSTAL'98 User's Manual, University di Torino, Torino (1998) URL: http://www.crystal.unito.it/ 118
M. T. Yin, M. L. Cohen: Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge, Phys. Rev. B 26, 5668 (1982) 118
R. P. Feynman: Forces in molecules, Phys. Rev. 56, 340 (1939) 118
H. Hellmann: Einführung in die Quantenchemie (Deuticke, Leipzig 1937) 118
O. H. Nielsen, R. M. Martin: Quantum-mechanical theory of stress and force, Phys. Rev. B 32, 3780 (1985) 118
R. E. Cohen, H. Krakauer: Lattice dynamics and origin of ferroelectricity in BaTiO3: Linearized-augmented-plane-wave total-energy calculations, Phys. Rev. B 42, 6416 (1990) 118, 119, 125
R. E. Cohen: Origin of ferroelectricity in perovskite oxides, Nature 358, 136 (1992) 118, 125, 126, 127, 129, 130
R. D. King-Smith, D. Vanderbilt: A first-principles pseudopotential investigation of ferroelectricity in barium titanate, Ferroelectrics 136, 85 (1992) 118, 128
K. M. Rabe, U. V. Waghmare: Ferroelectric phase transitions: A first-principles approach, Ferroelectrics 164, 15 (1994) 118, 122, 140
R. D. King-Smith, D. Vanderbilt: First-principles investigation of ferroelectricity in perovskite compounds, Phys. Rev. B 49, 5828 (1994) 118, 119, 124, 125, 126, 136
I. Grinberg, N. J. Ramer, A. M. Rappe: Accurate construction of transition metal pseudopotentials for oxides, AIP Conf. Proc. 582, 211 (2001) 118
H. J. Monkhorst, J. D. Pack: Special points for Brillouin-zone integration, Phys. Rev. B 13, 5188 (1976) 119
S. Tinte, M. G. Stachiotti, C. O. Rodriguez, D. L. Novikov, N. E. Christensen: Application of the generalized gradient approximation to ferroelectric perovskites, Phys. Rev. B 58, 11959 (1998) 119, 125
O. Dieguez, K. M. Rabe, D. Vanderbilt: First principles study of epitaxial strain in perovskites, Phys. Rev. B 72, 144101 (2005) 119, 125, 136
P. Ghosez, X. Gonze, P. Lambin, J. P. Michenaud: Born effective charges of barium titanate: Band-by-band decomposition and sensitivity to structural features, Phys. Rev. B 51, 6765 (1995) 119, 125, 129, 131, 133
Z. Wu, R. E. Cohen, D. J. Singh: Comparing the weighted density approximation with the LDA and GGA for ground-state properties of ferroelectric perovskites, Phys. Rev. B 70, 104122 (2004) 119, 125, 126, 127, 128
J. Junquera, M. Zimmer, P. Ordejon, P. Ghosez: First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO 3 interfaces, Phys. Rev. B 67, 155327 (2003) 119, 152
S. Piskunov, E. Heifets, R. I. Eglitis, G. Borstel: Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: An ab initio HF/DFT study, Comput. Mater. Sci. 29, 165 (2004) 119, 120, 125
J. Junquera: Cálculos ab initio de propriedades electrónicas y estructurales de interfases con siluros y titanatos, PhD thesis, Universidad Autónoma, de Madrid, Madrid (2001) 119, 125
Z. Wu, R. E. Cohen: More accurate generalized gradient approximation for solids, Phys. Rev. B 73, 235116 (2006) 119, 124, 125, 126, 127, 128
N. Marzari, D. J. Singh: Dielectric response of oxides in the weighted density approximation, Phys. Rev. B 62, 12724 (2000) 119
B. B. van Aken, T. T. M. Palstra, A. Filippetti, N. A. Spaldin: The origin of ferroelectricity in magnetoelectric YMnO3, Nature Mater. 3, 164 (2004) 119, 145
C. J. Fennie, K. M. Rabe: Ferroelectric transition in YMnO3 from first principles, Phys. Rev. B 72, 100103 (2005) 119, 145, 146
J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, K. M. Rabe: First-principles study of spontaneous polarization in multiferroic BiFeO 3, Phys. Rev. B 71, 014113 (2005) 119, 133, 134
A. Filippetti, N. A. Spaldin: Strong correlation effects in Born effective charges, Phys. Rev. B 68, 045111 (2003) 119, 131
S. Dall'Olio, R. Dovesi, R. Resta: Spontaneous polarization as a Berry phase of the Hartree-Fock wave function: The case of KNbO3, Phys. Rev. B 56, 10105 (1997) 119, 131
L. Fu, E. Yaschenko, L. Resca, R. Resta: Hartree-Fock approach to macroscopic polarization: Dielectric constant and dynamical charges of KNbO 3, Phys. Rev. B 57, 6967 (1998) 119, 131
L. Fu, E. Yaschenko, L. Resca, R. Resta: Hartree-Fock studies of surface properties of BaTiO3, Phys. Rev. B 60, 2697 (1999) 119, 120, 152
S. Piskunov, E. A. Kotonin, E. Heifets, J. Maier, R. I. Eglitis, G. Borstel: Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces, Surf. Sci. 575, 75 (2005) 120
E. Heifets, E. Kotmin, V. A. Trepakov: Calculations for antiferrodistortive phase of SrTiO3 perovskite: Hybrid density-functional study, J. Phys. Condens. Matter 18, 4845 (2006) 120
F. Cora: The performance of hybrid density-functionals in solid state chemistry: the case of BaTiO3, Mol. Phys. 103, 2483 (2005) 120
O. E. Kvyatdovskii, F. Karadaq, A. Mamedov, G. A. Zakharov: Cluster ab initio modeling of local lattice instability in relaxor ferroelectrics, Phys. Solid State 46, 1717 (2004) 120
M. D. Johannes, D. J. Singh: Crystal structure and electric field gradients of PbZrO3 from density-functional calculations, Phys. Rev. B 71, 21 (2005) 120, 122, 134
R. D. King-Smith, D. Vanderbilt: Theory of polarization of crystalline solids, Phys. Rev. B 47, 1651 (1993) 120
D. Vanderbilt, R. D. King-Smith: Electric polarization as a bulk quantity and its relation to surface charge, Phys. Rev. B 48, 4442 (1993) 120
R. Resta: Macroscopic polarization in crystalline dielectrics: The geometric phase approach, Rev. Mod. Phys. 66, 899 (1994) 120
I. Souza, J. Ìñiguez, D. Vanderbilt: First-principles approach to insulators in finite electric fields, Phys. Rev. Lett. 89, 117602 (2002) 120
P. Umari, A. Pasquarello: Ab initio molecular dynamics in a finite homogeneous electric field, Phys. Rev. Lett. 89, 157602 "(2002) 120
I. Souza, J. Ìñiguez, D. Vanderbilt: Dynamics of Berry-phase polarization in time-dependent electric fields, Phys. Rev. B 69, 085106 (2004) 120
O. Dieguez, D. Vanderbilt: First-principles calculations for insulators at constant polarization, Phys. Rev. Lett. 96, 056401 (2006) 120
X. Wang, D. Vanderbilt: First-principles perturbative computation of phonon properties of insulators in finite electric fields, Phys. Rev. B 74, 054304 (2006) 120, 139
N. Sai, K. M. Rabe, D. Vanderbilt: Theory of structural response to macroscopic electric fields in ferroelectric systems, Phys. Rev. B 66, 104108 (2002) 121, 139
I. I. Naumov, H. Fu: Phonon structure in SrTiO3 under finite electric fields: First-principles density-functional approach, Phys. Rev. B 72, 012304 (2005) 121, 139
H. Fu, L. Bellaiche: First-principles determination of electromechanical responses of solids under finite electric fields, Phys. Rev. Lett. 91, 057601 (2003) 121
F. Bernardini, V. Fiorentini: Electronic dielectric constants of insulators calculated by the polarization method, Phys. Rev. B 58, 15292 (1998) 121
S. Baroni, P. Giannozzi, A. Testa: Green's-function approach to linear response in solids, Phys. Rev. Lett. 58, 1861 (1987) 121
X. Gonze: First-principles responses of solids to atomic displacement and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, Phys. Rev. B 55, 10337 (1997) 121
X. Gonze, C. Lee: Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55, 10355 (1997) 121
S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi: Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001) 121
X. Gonze, D. C. Allan, M. P. Teter: Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional theory, Phys. Rev. Lett. 68, 3603 (1992) 121
R. Yu, H. Krakauer: Linear-response calculations within the linearized augmented plane-wave method, Phys. Rev. B 49, 4467 (1994) 121
D. R. Hamann, X. Wu, K. M. Rabe, D. Vanderbilt: Metric tensor formulation of strain in density-functional perturbation theory, Phys. Rev. B 71, 035117 (2005) 121
D. R. Hamann, X. Wu, K. M. Rabe, D. Vanderbilt: Erratum.: Metric tensor formulation of strain in density-functional perturbation theory, Phys. Rev. B 72, 079901E (2005) 121
D. R. Hamann, K. M. Rabe, D. Vanderbilt: Generalized-gradient-functional treatment of strain in density-functional perturbation theory, Phys. Rev. B 72, 033102 (2005) 121
P. Ghosez, X. Gonze: Band-by-band decompositions of the Born effective charges, J. Phys. Condens. Matter 12, 9179-9188 (2000) 121, 130
X. Wu, D. Vanderbilt, D. R. Hamann: Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory, Phys. Rev. B 72, 035105 (2005) 121, 138, 139
X. Gonze: Perturbation expansion of variational principles at arbitrary order, Phys. Rev. A 52, 1086 (1995) 121
X. Gonze: Adiabatic density-functional perturbation theory, Phys. Rev. A 52, 1096 (1995) 121
R. W. Nunes, X. Gonze: Phys. Rev. B 63, 155107 (2001) 121
M. Veithen, X. Gonze, P. Ghosez: Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density-functional perturbation theory, Phys. Rev. B 71, 125107 (2005) 121, 139, 144
M. Veithen, X. Gonze, P. Ghosez: First-principles study of the electro-optic effect in ferroelectric oxides, Phys. Rev. Lett. 93, 187401 (2004) 121, 139, 144
M. Veithen, P. Ghosez: Temperature dependence of the electro-optic tensor and refractive indices of BaTiO3 from first principles, Phys. Rev. B 71, 132101 (2005) 121, 142
S. A. Prosandeev, U. Waghmare, I. Levin, J. Maslar: First-order Raman spectra of AB'1/2B1/2O3 double perovskites, Phys. Rev. B 71, 214307 (2005) 121
A. Garcia, D. Vanderbilt: First-principles study of stability and vibrational properties of tetragonal PbTiO3, Phys. Rev. B 54, 3817 (1996) 122, 128
C. J. Fennie, K. M. Rabe: First-principles investigation of ferroelectricity in epitaxially strained Pb2TiO4, Phys. Rev. B 71, 100102 (2005) 122, 145
U. Waghmare, M. H. F. Sluiter, T. Kimura, T. Goto, Y. Kawazoe: A lead-free high Tc ferroelectric BaTi2O5: A first-principles study, Appl. Phys. Lett. 84, 4917 (2004) 122
D. J. Singh: Structure and energetics of antiferroelectric PbZrO 3, Phys. Rev. B 52, 12559 (1995) 122, 125, 134
A. Zunger, S. H. Wei, L. G. Ferreira, J. E. Bernard: Special quasirandom structures, Phys. Rev. Lett. 65, 353 (1990) 122
K. M. Rabe, J. D. Joannopoulos: Ab initio determination of a structural phase transition temperature, Phys. Rev. Lett. 59, 570 (1987) 122
K. M. Rabe, J. D. Joannopoulos: Theory of the structural phase transition of GeTe, Phys. Rev. B 36, 6631 (1987) 122
K. M. Rabe, U. V. Waghmare: First-principles model Hamiltonians for ferroelectric phase transitions, Ferroelectrics 136, 147 (1992) 122
W. Zhong, D. Vanderbilt, K. M. Rabe: Phase transitions in BaTiO 3 from first principles, Phys. Rev. Lett. 73, 1861 (1994) 122, 140, 141
W. Zhong, D. Vanderbilt, K. M. Rabe: First-principles theory of ferroelectric phase transitions for perovskites: the case of BaTiO3, Phys. Rev. B 52, 6301 (1995) 122, 140, 141
K. M. Rabe, U. V. Waghmare: Ferroelectric phase transitions from first principles, J. Phys. Chem. Solids 57, 1397 (1996) 122
U. V. Waghmare, K. M. Rabe: Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3, Phys. Rev. B 55, 6161 (1997) 122, 125, 129, 140
L. Bellaiche, A. Garcia, D. Vanderbilt: Finite-temperature properties of Pb(Zr1-xTix)O3 alloys from first principles, Phys. Rev. Lett. 84, 5427 (2000) 123, 148
B. P. Burton, E. Cockayne, U. V. Waghmare: Correlations between nanoscale chemical and polar order in relaxor ferroelectrics and the lengthscale for polar nanoregions, Phys. Rev. B 72, 064113 (2005) 123, 149
P. Ghosez, K. M. Rabe: A microscopic model of ferroelectricity in stress-free PbTiO3 ultrathin films, Appl. Phys. Lett. 76, 2767 (2000) 123, 152
I. I. Naumov, L. Bellaiche, H. Fu: Unusual phase transitions in ferroelectric nanodisks and nanorods, Nature 432, 737 (2004) 123, 154
I. Kornev, H. Fu, L. Bellaiche: Ultrathin films of ferroelectric solid solutions under residual depolarizing field, Phys. Rev. Lett 93, 196104 (2004) 123, 152
I. Ponomareva, I. I. Naumov, I. Kornev, H. Fu, L. Bellaiche: Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures, Phys. Rev. B 72, 140102 (2005) 123, 152, 154
I. Ponomareva, I. I. Naumov, L. Bellaiche: Low-dimensional ferroelectrics under different electrical and mechanical boundary conditions: Atomistic simulations, Phys. Rev. B 72, 214118 (2005) 123, 152, 154
B.-K. Lai, I. Ponomareva, I. I. Naumov, I. A. Kornev, H. Fu, L. Bellaiche, G. J. Salamo: Electric-field-induced domain evolution in ferroelectric ultrathin films, Phys. Rev. Lett. 96, 137602 (2006) 123
I. Ponomareva, L. Bellaiche: Influence of the growth direction on properties of ferroelectric ultrathin films, Phys. Rev. B 74, 064102 (2006) 123, 152
S. Prosandeev, I. Ponomareva, I. Kornev, I. I. Naumov, L. Bellaiche: Controlling toroidal moment by means of an inhomogeneous static field: An ab initio study, Phys. Rev. Lett. 96, 237601 (2006) 123
H. Bilz, G. Benedek, A. Bussmann-Holder: Theory of ferroelectricity: The polarizability model, Phys. Rev. B 35, 4840 (1987) 123
M. Sepliarsky, S. R. Phillpot, D. Wolf, M. G. Stachiotti, R. L. Migoni: Longranged ferroelectric interactions in perovskite superlattices, Phys. Rev. B 64, R060101 (2001) 123, 152
S. Tinte, M. G. Stachiotti, M. Sepliarsky, R. L. Migoni, C. O. Rodriguez: Atomistic modeling of BaTiO3 based on first-principles calculations, J. Phys. Condens Matter 11, 9679 (1999) 123, 140, 141
M. Sepliarsky, Z. Wu, A. Asthagiri, R. E. Cohen: Atomistic model potential for PbTiO3 and PMN by fitting first principles results, Ferroelectrics 501, 55 (2004) 123, 140
M. Sepliarsky, S. R. Phillpot, D. Wolf, M. G. Stachiotti, R. L. Migoni: Ferroelectric properties of KNbO3/KTaO-3 superlattices by atomic-level simulation, J. Appl. Phys. 90, 4509 (2001) 123, 140
I. Grinberg, V. R. Cooper, A. M. Rappe: Relationship between local structure and phase transitions of a disordered solid solution, Nature 419, 909 (2002) 123
Y. H. Shin, V. R. Cooper, I. Grinberg, A. M. Rappe: Development of a bond-valence molecular-dynamics model for complex oxides, Phys. Rev. B 71, 054104 (2005) 123
A. V. Postnikov, T. Neumann, G. Borstel: Phonon properties of KNbO 3 and KTaO3 from first-principles calculations, Phys. Rev. B 50, 758 (1994) 125
S. V. Halilov, M. Fornari, D. J. Singh: Lattice instabilities in (Pb,Cd)TiO3 alloys, Appl. Phys. Lett. 81, 3443 (2002) 125, 134, 148
P. Ghosez, E. Cockayne, U. V. Waghmare, K. M. Rabe: Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3: A comparative first-principles study, Phys. Rev. B 60, 836 (1999) 125, 134, 135
R. Khenata, M. Sahnoun, H. Baltache, M. Re, A. H. Rashek, N. Illes, B. Bouhafs: First-principles calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure, Solid State Commun. 136, 120 (2005) 125
R. Terki, H. Feraoun, G. Bertrand, H. Aourag: Full potential calculations of structural, elastic and electronic properties of BaZrO3 and SrZrO3, Phys. Stat. Sol. B 242, 1054 (2005) 125
G. Fabricus, E. L. Peltzer y Blanca, C. O. Rodriguez, A. P. Ayala, P. de la, Presa, A. Lopez Garcia: Electronic structure of cubic SrHfO3: Ferroelectric stability and detailed comparison with SrTiO3, Phys. Rev. B 55, 164 (1997) 125
R. V. Shpanchenko, V. V. Chernaya, A. A. Tsirlin, P. S. Chizhov, D. E. Sklovsky, E. V. Antipov, E. P. Khlybov, V. Pomjakushin, A. M. Balagurov, J. E. Medvedeva, E. E. Kaul, C. Geibel: Synthesis, structure and properties of new perovskite PbVO3, Chem. Mater. 16, 3267 (2004) 125, 127
A. A. Belik, M. Azuma, T. Saito, Y. Shimakawa, M. Takano: Crystallographic features and tetragonal phase stability of PbVO3, a new member of PbTiO3 family, Chem. Mater 17, 269 (2005) 125, 127
P. Baettig, C. F. Schelle, R. LeSar, U. V. Waghmare, N. A. Spaldin: Theoretical prediction of new high-performance lead-free piezoelectrics, Chem. Mater. 17, 1376 (2005) 124, 125, 127, 129, 131, 134
S. V. Halilov, M. Fornari, D. J. Singh: Lattice instabilities and ferroelectricity in AScO3 perovskite alloys, Phys. Rev. B 69, 174107 (2004) 125, 135, 149
W. Zhong, D. Vanderbilt: Competing structural instabilities in perovskites, Phys. Rev. Lett. 74, 2587 (1995) 126, 134, 143
C. Lasota, C. Z. Wang, R. C. Yu, H. Krakauer: Ab initio linear response study of SrTiO3, Ferroelectrics 194, 109 (1997) 126, 131, 134
P. Ghosez, D. Desquesnes, X. Gonze, K. M. Rabe: First-principles study of lattice instabilities in BaxSr1-xTiO3, in R. E. Cohen (Ed.): Fundamental Physics of Ferroelectrics 2000, AIP Conference Proceedings 535 (American Institute of Physics, Woodbury, New York 2000) pp. 102-110 126, 134, 135
N. Sai, D. Vanderbilt: First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO3, Phys. Rev. B 62, 13942 (2000) 126, 134
K. Uchida, S. Tsuneyuki, T. Schimizu: First-principles calculations of carrierdoping effects in SrTiO3, Phys. Rev. B 68, 174107 (2003) 126, 150
G. Shirane, H. Danner, P. Pepinsky: Neutron diffraction study of orthorhombic BaTiO3, Phys. Rev. 105, 856 (1957) 128
F. Jona, G. Shirane: Ferroelectric Crystals (Dover, New York 1993) 128
S. Tinte, K. M. Rabe, D. Vanderbilt: Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure, Phys. Rev. B 68, 144105 (2003) 127
C. Ederer, N. A. Spaldin: Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics, Phys. Rev. Lett. 95, 257601 (2005) 127, 137
J. Ìñiguez, D. Vanderbilt, L. Bellaiche: First-principles study of (BiScO3)1-x(PbTiO3)x piezoelectric alloys, Phys. Rev. B 67, 224107 (2003) 127, 135, 148
W. Cochran: Crystal stability and the theory of ferroelectricity, Adv. Phys. 9, 387 (1960) 127, 130
P. W. Anderson: in G. Skanavi (Ed.): Fizika Dielectrikov (Akad. Nauk, Moscow 1960) 127
K. M. Rabe: Lattice Instabilities of Complex Perovskite Oxides from First Principles, Computer Simulation Studies in Condensed Matter Physics XVI, Springer Proceedings in Physics (Springer, New York 2003) 127
W. A. Harrison: Electronic Structure and the Properties of Solids (Dover, New York 1980) 129, 131
V. V. Nemoshkalenko, A. N. Timoshevskii: The peculiarities of the electronic structure of BaTiO3 in the ATiO3 (A = Ca, Sr, Ba) series, Phys. Stat. Sol. B 127, 163 (1985) 129
L. T. Hudson, R. L. Kurtz, S. W. Robey, D. Temple, R. L. Stockbauer: Photoelectron spectroscopic study of the valence and core-level electronic structure of BaTiO3, Phys. Rev. B 47, 1174 (1994) 129
F. M. Michel-Calendini, H. Chermette, J. Weber: Molecular orbital studies of ABO3 perovskites by the SCF-MS-XQ method: local densities of states, chemical bonding and optical transitions, J. Phys. C 13, 1427 (1980) 129
W. Zhong, R. D. King-Smith, D. Vanderbilt: Giant LO-TO splittings in perovskite ferroelectrics, Phys. Rev. Lett. 72, 3618 (1994) 129, 131, 132, 133
Y. X. Wang, W. L. Zhong, C. L. Wang, P. L. Zhang: First-principles study of the electronic structure of NaTaO3, Solid State Commun. 120, 137 (2001) 129
M. Posternak, R. Resta, A. Baldereschi: Role of covalent bonding in the polarization of perovskite oxides: The case of KNbO3, Phys. Rev. B 50, 8911 (1994) 129
R. Seshadri, N. A. Hill: Visualizing the role of Bi 6s lone pairs in the off-center distortion in ferromagnetic BiMnO3, Chem. Mater. 13, 2892 (2001) 130
P. Ghosez, X. Gonze, J.-P. Michenaud: Coulomb interaction and ferroelectric instability of BaTiO3, Europhys. Lett. 33, 713 (1996) 130
G. A. Samara: Pressure and temperature dependence of the dielectric properties and phase transitions of the ferroelectric perovskites: PbTiO 3 and BaTiO3, Ferroelectrics 2, 277 (1971) 130
P. Ghosez, J.-P. Michenaud, X. Gonze: Dynamical effective charges: The case of ABO3 compounds, Phys. Rev. B 58, 6224 (1998) 131, 133
J. D. Axe: Apparent ionic charges and vibrational eigenmodes of BaTiO3 and other perovskites, Phys. Rev. 157, 429 (1967) 131
R. Resta, M. Posternak, A. Baldereschi: Towards a quantum theory of polarization in ferroelectrics: The case of KNbO3, Phys. Rev. Lett. 70, 1010 (1993) 131, 132
R. Yu, H. Krakauer: First-principles determination of chain-structure instability in KNbO3, Phys. Rev. Lett. 74, 4067 (1995) 131, 133, 135, 143
F. Detraux, P. Ghosez, X. Gonze: Anomalously large Born effective charges in cubic WO3, Phys. Rev. B 56, 983 (1997) 131
P. Ghosez, X. Gonze, J. P. Michenaud: First-principles calculations of dielectric and effective charge tensors in barium titanate, Ferroelectrics 153, 91 (1994) 131
T. Mitsui, S. Nomura, M. Adachi, J. Harada, T. Ikeda, E. Nakamura, E. Sawaguchi, T. Shigenari, Y. Shiozagi, J. Tatsuzaki, K. Toyoda, T. Yamada, K. Gesi, Y. Marita, M. Marutake, T. Shiosaki, K. Wakino: Oxides, Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, Group III, vol. 16, Pt. A (Springer, Berlin 1981) 132
T. Mitsui, M. Adachi, Y. Akishige, K. Deguchi, J. Harada, T. Ikeda, M. Okuyama, E. Sawaguchi, Y. Shiozaki, K. Toyoda, T. Yamada, K. Gesi, T. Hikita, Y. Makita, T. Shigenari, I. Tatsuzaki, T. Yahi: Oxides, Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, Group III, vol. 28, Pt. A (Springer, Berlin 1990) 132
G. Sághi-Szabó, R. E. Cohen, H. Krakauer: First-principles study of piezoelectricity in PbTiO3, Phys. Rev. Lett. 80, 4321 (1998) 132, 139
C-Z. Wang, R. Yu, H. Krakauer: Polarization dependence of Born effective charge and dielectric constant in KNbO3, Phys. Rev. B 54, 11161 (1996) 133
R. Pick, M. H. Cohen, R. M. Martin: Microscopic theory of force constants in the adiabatic approximation, Phys. Rev. B 1, 910 (1970) 133
P. Gianozzi, S. de Gironcoli, P. Pavone, S. Baroni: Ab initio calculation of phonon dispersions in semiconductors, Phys. Rev. B 43, 7231 (1991) 133
C. Kittel: Introduction to Solid State Physics, 7th ed. (Wiley, New York 1996) 133
P. Ghosez, J.-P. Michenaud, X. Gonze: Lattice dynamics and ferroelectric instability of barium titanate, Ferroelectrics 194, 39 (1997) 133, 138
G. Geneste, E. Bousquet, J. Junquera, P. Ghosez: Finite-size effects in BaTiO3 nanowires, Appl. Phys. Lett. 88, 112906 (2006) 134, 152, 154
E. Cockayne, P. Ghosez, K. M. Rabe: private communication 134, 135
A. R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche, J. M. Kiat: Combined theoretical and experimental study of the low-temperature properties of BaZrO3, Phys. Rev. B 72, 205104 (2005) 134, 135, 143
J. W. Bennett, I. Grinberg, A. M. Rappe: Effect of symmetry lowering on the dielectric response of BaZrO3, Phys. Rev. B 73, 180102 (2006) 134, 135
R. A. Cowley: Lattice dynamics and phase transitions of SrTiO 3, Phys. Rev. 134, A981 (1964) 135
K. Leung, E. Cockayne, A. F. Wright: Effective Hamiltonian study of PbZr0.95 Ti0.05O3, Phys. Rev. B 65, 214111 (2002) 134, 148
U. V. Waghmare, K. M. Rabe: Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles, Ferroelectrics 194, 135 (1997) 134
M. Fornari, D. J. Singh: Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral PbZrxTH 1-xO3, Phys. Rev. B 63, 092101 (2001) 134, 147, 148
E. Cockayne, B. P. Burton: Phonons and static dielectric constant in CaTiO3 from first principles, Phys. Rev. B 62, 3735 (2000) 134, 138
I. Grinberg, A. M. Rappe: Silver solid solution piezoelectrics, Appl. Phys. Lett. 85, 1760 (2004) 134, 148
Z. Wu, R. E. Cohen: Pressure-induced anomalous phase transitions and colossal enhancement of piezoelectricity in PbTiO3, Phys. Rev. Lett. 95, 037601 (2005) 136, 139, 140, 148
I. A. Kornev, L. Bellaiche, P. Bouvier, P. E. Janolin, B. Dkhil, J. Kreisel: Ferroelectricity of perovskites under pressure, Phys. Rev. Lett. 95, 196804 (2005) 136
I. A. Kornev, L. Bellaiche: The nature of ferroelectricity under pressure condmat/0608530 136
S. Tinte, J. Ìñiguez, K. M. Rabe, D. Vanderbilt: Quantitative analysis of the first-principles effective Hamiltonian approach to ferroelectric perovskites, Phys. Rev. B 67, 064106 (2003) 136, 141
J. Ìñiguez, D. Vanderbilt: First-principles study of the temperature-pressure phase diagram of BaTiO3, Phys. Rev. Lett. 89, 115503 (2002) 137, 143
N. A. Pertsev, A. G. Zembilgotov, A. K. Tagantsev: Effect of mechanical boundary conditions on phase diagrams of epitaxial ferroelectric thin films, Phys. Rev. Lett. 80, 1988 (1998) 137, 139, 143
O. Dieguez, S. Tinte, A. Antons, C. Bungaro, J. B. Neaton, K. M. Rabe, D. Vanderbilt: Ab initio study of the phase diagram of epitaxial BaTiO 3, Phys. Rev. B 69, 212101 (2004) 137, 143
A. Antons, J. B. Neaton, K. M. Rabe, D. Vanderbilt: Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles, Phys. Rev. B 71, 024102 (2005) 137, 139
H. N. Lee, S. M. Nakhmanson, M. F. Chisholm, H. M. Christen, K. M. Rabe, D. Vanderbilt, D. H. Lowndes: Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics, Phys. Rev. Lett. 98, 217602 (2007) 137
X. Gonze, P. Ghosez, R. W. Godby: Density-polarization functional theory of the response of a periodic insulating solid to an electric field, Phys. Rev. Lett. 74, 4035 (1995) 138, 155
P. Ghosez, X. Gonze, R. W. Godby: The long wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems, Phys. Rev. B 56, 12811 (1997) 138, 155
E. Cockayne: First-principles calculations of the dielectric properties of perovskite-type materials, J. Eur. Ceram. Soc. 23, 2375 (2003) 138
D. Vanderbilt: Berry-phase theory of proper piezoelectric response, J. Phys. Chem. Solids 61, 147 (2000) 139
C. Bungaro, K. M. Rabe: Epitaxially strained [001](PbTiO 3)1(PbZrO3)1 superlattice and PbTiO3 from first principles, Phys. Rev. B 69, 184101 (2004) 139, 148
Z. Wu, H. Krakauer: First-principles calculations of piezoelectricity and polarization rotation in Pb(Zr0.5Ti0.5)O3, Phys. Rev. B 68, 014112 (2003) 139, 147, 148
H. Fu, R. E. Cohen: Polarization rotation mechanism, for ultrahigh electromechanical response in single-crystal piezoelectrics, Nature 403, 281 (2000) 139
L. Bellaiche, A. Garcia, D. Vanderbilt: Electric-field induced polarization paths in Pb(Zn1-xTix)O3 alloys, Phys. Rev. B 64, 060103 (2001) 139
S. E. Park, T. E. Shrout: Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals, J. Appl. Phys. 82, 1804 (1997) 139
J. B. Neaton, K. M. Rabe: Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices, Appl. Phys. Lett. 82, 1586 (2003) 140, 152
M. Dawber, C. Lichtensteiger, M. Cantoni, M. Veithen, P. Ghosez, K.
S. Rios, A. Ruediger, A. Q. Jiang, J. F. Scott, H. Lu, Z. Chen: Orthorhombic strontium titanate in BaTiO3-SrTiO3 superlattices, J. Phys. Condens. Matter 15, L305 (2003) 140
K. Johnston, X. Y. Huang, J. B. Neaton, K. M. Rabe: First-principles study of symmetry lowering and polarization in BaTiO3/SrTiO 3 superlattices with in-plane expansion, Phys. Rev. B 71, 100103 (2005) 140, 152
R. Car, M. Parrinello: Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55, 2471 (1985) 140
V. Srinivasan, R. Gebauer, R. Resta, R. Car: PbTiO3 at finite temperature, in P. K. Davies, D. J. Singh (Eds.): Fundamental Physics of Ferroelectrics 2003 (AIP, Melville, NY 2003) 140
K. M. Rabe, U. V. Waghmare: Strain coupling in the PbTiO3 ferroelectric transition, Philos. Trans. Roy. Soc. Lond. A354, 2897 (1996) 141
K. M. Rabe, E. Cockayne: Temperature-dependent dielectric and piezoelectric response of ferroelectrics from first principles, in R. E. Cohen (Ed.): First-Principles Calculations for Ferroelectrics, AIP Conference Proceedings 436 (American Institute of Physics, Woodbury, New York 998) p. 61 141
A. Garcia, D. Vanderbilt: Electromechanical behavior of BaTiO3 from first principles, Appl. Phys. Lett. 72, 2981 (1998) 141
J. Ìñiguez, S. Ivantchev, J. M. Perez-Mato, A. Garcia: Devonshire-Landau free energy of BaTiO3 from first principles, Phys. Rev. B 63, 144103 (2001) 142
R. Comes, M. Lambert, A. Guinier: The chain structure of BaTiO 3 and KNbO3, Solid State Commun. 6, 715 (1968) 143
N. A. Pertsev, A. G. Zembilgotov, A. K. Tagantsev: Equilibrium states and phase transitions in epitaxial ferroelectric thin films, Ferroelectrics 223, 79 (1999) 143
A. Akbarzadeh, L. Bellaiche, K. Leung, J. Íñiguez, D. Vanderbilt: Atomistic simulations of the incipient ferroelectric KTaO 3, Phys. Rev. B 70, 054103 (2004) 143
J. W. Flocken, R. A. Guenther, J. R. Hardy, L. L. Boyer: First-principles study of structural instabilities in halide-based perovskites: Competition between ferroelectricity and ferroelasticity, Phys. Rev. B 31, 7252 (1985) 143
S. Koval, J. Kohanoff, R. L. Migoni, A. Bussman-Holder: Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals, Comput. Mater. Sci. 22, 87 (2001) 143
S. Koval, J. Kohanoff, R. L. Migoni, E. Tosatti: Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals, Phys. Rev. Lett. 89, 187602 (2002) 143
S. M. Nakhmanson, M. Buongiorno Nardelli, J. Bernholc: Ab-initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers, Phys. Rev. Lett. 92, 115504 (2004) 143
S. M. Nakhmanson, M. B. Nardelli, J. Bernholc: Collective polarization effects in b-polyvinylidene fluoride and its copolymers with tri- and tetrafluoroethylene, Phys. Rev. B 72, 115210 (2005) 143
I. Inbar, R. E. Cohen: Comparison of the electronic structure and energetics of ferroelectric LiNbO3 and LiTaO3, Phys. Rev. B 53, 1193 (1996) 144
I. Inbar, R. E. Cohen: Origin of ferroelectricity in LiNbO3 and LiTaO3, Ferroelectrics 194, 83 (1997) 144
K. Parlinski, Z. Q. Li, Y. Kawazoe: Ab initio calculations of phonons in LiNbO3, Phys. Rev. B 61, 272 (2000) 144
V. Caciuc, A. V. Postnikov, G. Borstel: Ab initio structure and zone-center phonons in LiNbO3, Phys. Rev. B 61, 8806 (2000) 144
M. Veithen, P. Ghosez: Dielectric and dynamical properties of lithium niobate, Phys. Rev. B 65, 214302 (2002) 144
M. Veithen, X. Gonze, P. Ghosez: Electron localization: Band-by-band decomposition and application to oxides, Phys. Rev. B 66, 235113 (2002) 144
J. Ìñiguez, A. Garcia, J. M. Perez-Mato: First-principles study of the structural instabilities in hexagonal barium titanate, Ferroelectrics 237, 329 (2000) 144
J. Ìñiguez, A. Garcia, J. M. Perez-Mato: Analysis of soft optical modes in hexagonal BaTiO3: Transference of perovskite local distortions, J. Phys. Condens. Matter 12, L387 (2000) 144
K. Kam, J. H. Henkel: Calculated polarization and piezoelectric constants of NaNO2, Phys. Rev. B 17, 1361 (1978) 144
F. Ishii, T. Oguchi: First-principles calculation of spontaneous polarization and phase stability in NaNO2, J. Phys. Soc. Jpn. 71, 336 (2002) 144
Y. Noel, M. Catti, R. Dovesi: Ab initio calculation of piezoelectric and ferroelectric properties of NaNO2, Ferroelectrics 300, 139 (2004) 144
M. Catti, Y. Noel, R. Dovesi: Theoretical study of sodium nitrite piezoelectricity and elasticity, J. Phys. Condens. Matter 17, 4833 (2005) 144
O. Dieguez, D. Vanderbilt: First-principles calculations at constant polarization, Phys. Rev. Lett. 96, 056401 (2006) 144
M. Q. Cai, Z. Yin, M.-S. Zhang, Y. Li: Electronic structure of the ferroelectriclayered perovskite bismuth titanate by calculation within density-functional theory, Chem. Phys. Lett. 399, 89 (2004) 144
M. Q. Cai, Z. Yin, M.-S. Zhang, Y. Li: First-principles study of ferroelectric and non-linear optical properties in bismuth titanate, Chem.. Phys. Lett. 401, 405 (2005) 144
M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, N. E. Christensen: Electronic structure and ferroelectricity in SrBi2Ta 2O9 Phys. Rev. B 61, 14434 (2000) 144
J. M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlmski: Competing structural instabilities in the ferroelectric Aurivillius compounds, Phys. Rev. B 70, 214111 (2004) 144
A. Snedden, K. S. Knight, P. Lightfoot: Structural distortions in the layered perovskites CsANb2O7 (A = Nd, Bi), J. Solid State Chem. 173, 309 (2003) 145
C. J. Fennie, K. M. Rabe: Ferroelectricity in the Dion-Jacobson CsBiNb2O7 from first principles, Appl. Phys. Lett. 88, 262902 (2006) 145
N. A. Hill: Why are there so few magnetic ferroelectrics?, J. Phys. Chem. B 104, 6694 (2000) 145
A. K. Kundu, S. B. Krupanidhi, U. V. Waghmare, C. N. R. Rao: Biferroic YCrO3, Phys. Rev. B 72, 220101 (2005) 145
P. Baettig, C. Ederer, N. A. Spaldin: First principles study of the multiferroics BiFeO3, Bi2FeCrO6, and BiCrO 3: Structure, polarization and ferromagnetic ordering temperature, Phys. Rev. B 72, 214105 (2005) 145
P. Baettig, N. A. Spaldin: Ab initio prediction of a multiferroic with large polarization and magnetization, Appl. Phys. Lett. 86, 012505 (2005) 145
C. Ederer, N. A. Spaldin: Origin of ferroelectricity in the multiferroic barium fluorides BaMF4: A first principles study, Phys. Rev. B 74, 024102 (2006) 145
N. Ikeda, H. Ohsumi, K. Ohwada, K. Ishii, T. Inami, K. Kakurai, Y. Murakami, K. Yoshii, S. Mori, Y. Horibe, H. Kito: Ferroelectricity from iron valence ordering in the charge-frustrated system LuFe2O4, Nature 436, 1136 (2005) 145
T. Thonhauser, K. M. Rabe: fcc breathing instability in BaBiO3 from first principles, Phys. Rev. B 73, 212106 (2006) 145
S. C. Abrahams: Systematic prediction of new ferroeletrics in space group R3, I, Acta Cryst. B 62, 26 (2006) 146
E. Kroumova, M. I. Aroyo, J. M. Perez-Mato: Prediction of new displacive ferroelectrics through systematic pseudosymmetry search: Results for materials with Pba2 and P?nc2(1) symmetry, Acta Crystallogr. B 58, 921 (2002) 146
C. Capialls, M. I. Aroyo, J. M. Perez-Mato: Search for new Pno2(1) ferroelectrics, Ferroelectrics 301, 203 (2004) 146
N. J. Ramer, A. M. Rappe: Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb(Zr1-xTi x)O3, Phys Rev. B 62, 743 (2000) 147
C. Bungaro, K. M. Rabe: unpublished 147
L. Walizer, S. Lisenkov, L. Bellaiche: Finite-temperature properties of (Ba,Sr)TiO3 systems from atomistic simulations, Phys. Rev. B 73, 144105 (2006) 147
S. Tinte, M. G. Stachiotti, S. R. Phillpot, M. Sepliarsky, D. Wolf, R. L. Migoni: Ferroelectric properties of BaxSr1-xTiO 3 solid solutions obtained by molecular dynamics simulation, J. Phys. Condens. Matter 16, 3495 (2004) 147
N. J. Ramer, A. M. Rappe: Application of a new virtual crystal approach for the study of disordered perovskites, J. Phys. Chem. Solids 61, 315 (2000) 147
G. Sáhi-Szabó, R. E. Cohen, H. Krakauer: First-principles study of piezoelectricity in tetragonal PbTiO3 and PbZr 0.5Ti0.5O3, Phys. Rev. B 59, 12771 (1999) 147, 148
C. Bungaro, K. M. Rabe: Lattice instabilities of PbZrO 3/PbTiO3[1:1] superlattices from first principles, Phys. Rev. B 65, 224106 (2002) 147
N. J. Ramer, S. P. Lewis, E. J. Mele, A. M. Rappe: Stress-induced phase transition in PbZr0.5Ti0.5O3, AIP Conf. Proc. 436, 156 (1998) 147, 148
L. Bellaiche, D. Vanderbilt: Intrinsic piezoelectric response in perovskite alloys: PMN-PT versus PZT, Phys. Rev. Lett. 83, 1347 (1999) 148
I. Grinberg, V. R. Cooper, A. M. Rappe: Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations, Phys. Rev. B 69, 144118 (1-17) (2004) 148
B. Noheda, D. E. Cox, G. Shirane, J. A. Gonzalo, L. E. Cross, S. E. Park: A monoclinic ferroelectric phase in the Pb(Zr1-xTi x)O3 solid solution, Appl. Phys. Lett. 74, 2059 (1999) 148
D. Vanderbilt, M. H. Cohen: Monoclinic and triclinic phases in higher-order Devonshire theory, Phys. Rev. B 63, 094108 (2001) 148
A. M. George, J. Iñiguez, L. Bellaiche: Anomalous properties in ferroelectrics induced by atomic ordering, Nature 413, 54 (2001) 148, 149
A. M. George, J. Iñiguez, L. Bellaiche: Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary, Phys. Rev. Lett. 91, 045504 (2003) 148
S. Tinte, K. M. Rabe, D. Vanderbilt: unpublished 149
S. A. Prosandeev, E. Cockayne, B. P. Burton, S. Kamba, J. Petzelt, Y. Yuzyuk, R. S. Katiyar, S. B. Vakhrushev: Lattice dynamics in PbMg 1/3Nb2/3O3, Phys. Rev. B 70, 134110 (2004) 149
N. Choudhury, Z. G. Wu, E. J. Walter, R. E. Cohen: Ab initio linear response and frozen phonons for the relaxor PbMg1/3Nb 2/3O3, Phys. Rev. B 71, 125134 (2005) 149
N. Choudhury, R. E. Cohen, E. J. Walter: First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN, Comput. Mater. Sci. 37, 152 (2006) 149
R. Hemphill, L. Bellaiche, A. Garcia, D. Vanderbilt: Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O 3 alloys, Appl. Phys. Lett. 77, 3642 (2000) 149
U. V. Waghmare, E. J. Cockayne, B. P. Burton: Ferroelectric phase transitions in nano-scale chemically ordered PbSc0.5Nb 0.5O3 using a first principles model Hamiltonian, Ferroelectrics 291, 187 (2003) 149
S. Tinte, B. P. Burton, E. Cockayne, U. V. Waghmare: Origin of the relaxor state in Pb(BxB'1-x)O3 perovskites, Phys. Rev. Lett. 97, 137601 (2006) 149
W. Bhat, A. M. Umarji, V. B. Shenoy, U. V. Waghmare: Diffuse ferroelectric phase transitions in Pb-substituted PbFe1/2Nb 1/2O3, Phys. Rev. B 72, 014104 (2005) 149
I. Grinberg, A. M. Rappe: Local structure and macroscopic properties in PbMg1/3Nb2/3O3-PbTiO3 and PbMg 1/3Zn2/3O3-PbTiO3 solid solutions, Phys. Rev. B 70, 220101 (2004) 149
R. Haumont, A. Al-Barakaty, B. Dkhil, J. M. Kiat, L. Bellaiche: Morphotropic phase boundary of heterovalent perovskite solid solutions: Experimental and theoretical investigation of PbSc1/2Nb 1/2O3-PbTiO3, Phys. Rev. B 71, 104106 (2005) 149
P. Juhás, I. Grinberg, A. M. Rappe, W. Dmowski, T. Egami, P. K. Davies: Correlations between the structure and dielectric properties of Pb(Sc2/3W1/3)O3-Pb(Ti/Zr)O3 relaxors, Phys. Rev. B 69, 214101 (2004) 149
N. Setter, L. E. Cross: The role of B-site cation disorder in diffuse phase transition behavior of perovskite ferroelectrics, J. Appl. Phys. 51, 4356 (1980) 149
B. P. Burton, R. E. Cohen: Theoretical study of cation ordering in the system Pb(Sc0.5Ta0.5)O3, Ferroelectrics 151, 331 (1994) 150
B. P. Burton, R. E. Cohen: Nonempirical calculation of the Pb(Sc 0.5Ta0.5)O3-PbTiO3 quasi-binary phase diagram, Phys. Rev. B 52, 792 (1995) 150
B. P. Burton: Empirical cluster expansion models of cation order-disorder in A(B'1/3B2/3)O3 perovskites, Phys. Rev. B 59, 6087 (1999) 150
L. Bellaiche, D. Vanderbilt: Electrostatic model of atomic ordering in complex perovskite alloys, Phys. Rev. Lett. 81, 1318 (1998) 150
L. Bellaiche, J. Padilla, D. Vanderbilt: Heterovalent and A-atom effects in A(B'B)O3 perovskite alloys, Phys. Rev. B 59, 1834 (1999) 150
B. P. Burton, E. Cockayne: Why Pb(B,B')O3 perovskites disorder at lower temperatures than Ba(B,B')O3 perovskites, Phys. Rev. B 60, 12542 (1999) 150
Z. Wu, H. Krakauer: Charge transfer electrostatic model of compositional order in perovskite alloys, Phys. Rev. B 63, 184113 (2001) 150
R. I. Eglitis, N. E. Christensen, E. A. Kotomin, A. V. Postnikov, G. Borstel: First-principles and semiempirical calculations for F centers in KNbO3, Phys. Rev. B 56, 8599 (2001) 150
E. A. Kotomin, R. I. Eglitis, A. V. Postnikov, G. Borstel, N. E. Christensen: First-principles and semiempirical calculations for bound-hole polarons in KNbO3, Phys. Rev. B 60, 1 (1999) 150
R. Astala, P. D. Bristowe: Ab initio and classical simulations of defects in SrTiO3, Comput. Mater. Sci. 22, 81 (2001) 150
H. Crogman, L. Bellaiche: Properties of vacancy-rich ordered (A,[ ])Nb2O6 perovskites, Phys. Rev. B 66, 220103 (2002) 150
E. Cockayne, B. P. Burton: Dipole moment of a Pb-O vacancy pair in PbTiO3, Phys. Rev. B 69, 144116 (2004) 150
J. P. Buban, H. Iddir, S. Ogut: Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases of SrTiO3, Phys. Rev. B 69, 180102 (2004) 150
W. D. Luo, W. H. Duan, S. G. Louie, M. L. Cohen: Structural and electronic properties of n-doped and p-doped SrTiO3, Phys. Rev. B 70, 214109 (2004) 150
C. Ederer, N. A. Spaldin: Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite, Phys. Rev. B 71, 224103 (2005) 150
J. Padilla, W. Zhong, D. Vanderbilt: First principles investigation of 180° domain walls in BaTiO3, Phys. Rev. B 53, 5969 (1996) 150
B. Meyer, D. Vanderbilt: Ab initio study of ferroelectric domain walls in PbTiO3, Phys. Rev. B 65, 104111 (2002) 150, 151
S. Poykko, D. J. Chadi: Ab initio study of 180° domain wall energy and structure in PbTiO3, Appl. Phys. Lett. 75, 2830 (1999) 151
S. Poykko, D. J. Chadi: Ab initio study of dipolar defects and 180° domain walls in PbTiO3, J. Phys. Chem. Solids 61, 291 (2000) 151
L. He, D. Vanderbilt: First-principles study of oxygen-vacancy pinning of domain walls in PbTiO3, Phys. Rev. B 68, 134103 (2003) 151
H. Li, H. Zheng, L. Salamanca-Riba, R. Ramesh, I. I. Naumov, K. Rabe: Origin of antiphase domain boundaries and their effect on the dielectric constant of Ba0.5Sr0.5TiO3 films grown on MgO substrates, Appl. Phys. Lett. 81, 4398 (2002) 15l
I. A. Kornev, L. Bellaiche: Planar defects and incommensurate phases in highly ordered perovskite solid solutions, Phys. Rev. Lett. 89, 115502 (2002) 151
R. E. Cohen: Periodic slab LAPW computations for ferroelectric BaTiO 3, J. Phys. Chem. Solids 57, 1393 (1996) 152
J. Padilla, D. Vanderbilt: Ab initio study of BaTiO3 surfaces, Phys. Rev. B 56, 1625 (1997) 152
F. Cora, C. R. A. Catlow: QM investigations on perovskite-structured transition metal oxides: Bulk, surfaces and interfaces, Faraday Discuss. 114, 421 (1999) 152
E. Heifets, E. A. Kotomin, J. Maier: Semi-empirical simulations of surface relaxation for perovskite titanates, Surf. Sci. 462, 19 (2000) 152
B. Meyer, D. Vanderbilt: Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields, Phys. Rev. B 63, 205426 (2001) 152, 153
E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, G. Borstel: Ab initio modeling of surface structure for SrTiO3 perovskite crystals, Phys. Rev. B 64, 235417 (2001) 152
S. Tinte, M. G. Stachiotti: Surface effects and ferroelectric phase transitions in BaTiO3 ultrathin films, Phys. Rev. B 64, 235403 (2001) 152
M. Krcmar, C. L. Fu: Structural and electronic properties of BaTiO 3 slabs: Mechanism for surface conduction, Phys. Rev. B 68, 115404 (2003) 152
K. Johnston, M. R. Castell, A. T. Paxton, M. W. Finnis: SrTiO 3(001)(2) reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images, Phys. Rev. B 70, 085415 (2004) 152
M. Sepliarsky, M. G. Stachiotti, R. L. Migoni: Surface reconstruction and ferroelectricity in PbTiO3 thin films, Phys. Rev. B 72, 14110 152
A. M. Kolpak, N. Sai, A. M. Rappe: Electrostatic boundary conditions in ferroelectric PbTiO3 thin films, Phys. Rev. B 74, 054112 (2006) 152
T. Tybell, C. H. Ahn, J.-M. Triscone: Ferroelectricity in thin perovskite films, Appl. Phys. Lett. 75, 856 (1999) 152
M. Dawber, P. Chandra, P. B. Littlewood, J. F. Scott: Depolarization corrections to the coercive field in thin-film ferroelectrics, J. Phys. Condens. Matter 15, 393 (2003) 152
J. Junquera, P. Ghosez: Critical thickness for ferroelectricity in perovskite ultrathin films, Nature 422, 506 (2003) 152
N. Sai, A. M. Kolpak, A. M. Rappe: Ferroelectricity in ultrathin perovskite films, Phys Rev. B 72, 020101 (2005) 152
D. D. Fong, A. M. Kolpak, J. A. Eastman, S. K. Streiffer, P. H. Fuoss, G. B. Stephenson, C. Thompson, D. M. Kim, K. J. Choi, C. B. Eom, I. Grinberg, A. M. Rappe: Stabilization of monodomain polarization in ultrathin PbTiO 3 films, Phys. Rev. Lett. 96, 127601 (2006) 152
C. H. Ahn, J. M. Triscone, N. Archibald, M. Decroux, R. H. Hammond, T. H. Geballe, O. Fischer, M. R. Beasley: Ferroelectric field-effect in epitaxial thin-film oxide SrCuO2/Pb(Zr0.5Ti0.48)O 3 heterostructures, Science 269, 373 (1995) 152
D. D. Fong, C. Cionca, Y. Yacoby, G. B. Stephenson, J. A. Eastman, P. H. Fuoss, S. K. Streiffer, R. Pindak, E. A. Stern: Direct structural determination in ultrathin ferroelectric films by analysis of synchrotron X-ray scattering measurements, Phys. Rev. B 71, 144112 (2005) 152
J. E. Spanier, A. M. Kolpak, J. J. Urban, W. S. Yun, L. Ouyang, I. Grinberg, A. M. Rappe, H. Park: Ferroelectric phase transition in individual single-crystalline BaTiO3 nanowires, Nano Lett. 6, 735 (2006) 152, 154
L. Kim, J. Kim, D. Jung, J. Lee, U. V. Waghmare: Polarization of strained BaTiO3/SrTiO3 artificial superlattice: First principles study, Appl. Phys. Lett. 87, 052903 (2005) 152
L. Kim, J. Kim, U. V. Waghmare, D. Jung, J. Lee: Structural transition and dielectric response of an epitaxially strained BaTiO3/SrTiO 3 superlattice: A first principles study, Phys. Rev. B 72, 214121 (2005) 152
L. Kim, J. Kim, U. V. Waghmare, D. G. Jung, J. Lee: Lattice instabilities of BaTiO3/SrTiO3 artificial superlattice, Integrated Ferroelectrics 73, 3 (2005) 152
N. Sai, B. Meyer, D. Vanderbilt: Compositional inversion symmetry breaking in ferroelectric perovskites, Phys. Rev. Lett. 84, 5636 (2000) 152
M. P. Warusawithana, E. V. Colla, J. N. Eckstein, M. B. Weissman: Artificial dielectric superlattices with broken inversion symmetry, Phys. Rev. Lett. 90, 036802 (2003) 152
S. M. Nakhmanson, K. M. Rabe, D. Vanderbilt: Predicting polarization enhancement in multicomponent ferroelectric superlattices, Phys. Rev. B 73, 060101 (2006) 152
S. M. Nakhmanson, K. M. Rabe, D. Vanderbilt: Polarization enhancement in two- and three-component ferroelectric superlattices, Appl. Phys. Lett. 87, 102906 (2005) 152
M. P. Warusawithana, E. V. Colla, J. N. Eckstein, M. B. Weissman: Artificial dielectric superlattices with broken inversion symmetry, Phys. Rev. Lett. 90, 036802 (2003) 152
H. N. Lee, H. M. Christen, M. F. Chisholm, C. M. Rouleau, D. H. Lowndes: Strong polarization enhancement in asymmetric three-component ferroelectric superlattices, Nature 433, 395 (2005) 152
A. Q. Jiang, J. F. Scott, H. Lu, Z. Chen: Phase transitions and polarizations in epitaxial BaTiO3/SrTiO3 superlattices studied by second-harmonic generation, J. Appl. Phys. 93, 1180 (2003) 152
W. Tian, J. C. Jiang, X. Q. Pan, J. H. Haeni, Y. L. Li, L. Q. Chen, D. G. Schlom, J. B. Neaton, K. M. Rabe, Q. X. Jia: Structural evidence for enhanced polarization in a commensurate short-period BaTiO3/SrTiO3 superlattice, Appl. Phys. Lett. 89, 092905 (2006) 152
J. Kreisel, A. M. Glazer, G. Jones, P. A. Thomas, L. Abelio, G. Lucazeau: An X-ray diffraction and Raman spectroscopy investigation of A-site substituted perovskite compounds, J. Phys. Condens. Matter 12, 3267 (2000) 154
X. Gonze, P. Ghosez, R. Godby: Density-functional theory of polar insulators, Phys. Rev. Lett. 78, 294 (1997) 155
R. Resta: Density-polarization-functional theory and long-range correlation in dielectrics, Phys. Rev. Lett. 77, 2265 (1996) 155
R. Ortiz, I. Souza, R. M. Martin: Exchange-correlation hole in polarized insulators: Implications for the microscopic functional theory of dielectrics, Phys. Rev. Lett. 80, 353 (1998) 155
R. Resta, S. Sorella: Many-body effects on polarization and dynamical charges in a partly covalent polar insulator, Phys. Rev. Lett. 74, 4738 (1995) 155