[en] Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO3. We start from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported.We point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center.We showthat the strong antiferrodistortive motions suppress ferroelectricity and are responsible for the orthorhombic ground state as in CaTiO3. The structural properties
<br />of possible intermediate phases and of the orthorhombic Pnma ground state are reported. For the latter, an assignment of IR and Raman zone-center phonon modes is proposed. The main features of the ferroelectric instability are also discussed, and we show that a ferroelectric ground state can even be induced in SrZrO3 by strain engineering.
Research Center/Unit :
Theoretical Physics of Materials
Disciplines :
Physics
Author, co-author :
Amisi, Safari ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Katcho, Karume
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles study of structural and vibrational properties of SrZrO3
Publication date :
15 February 2012
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
BTC - Belgian Technical Cooperation F.R.S.-FNRS - Fonds de la Recherche Scientifique European Multifunctional Materials Institute BELSPO - Belgian Science Policy Office
Funding text :
This work was supported by the Belgian Technical Cooperation, the European Multifunctional Materials Institute (EMMI), the European project OxIDes (Grant No. FP7), the ARC project TheMoTherm, and the IAP Project No. P6/42 from the Belgian State–Belgian Science Policy. Eric Bousquet thanks the FRS-FNRS Belgium. Philippe Ghosez acknowledges Research Professorship from the Francqui Foundation.
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Bibliography
Z. Feng, H. Hu, S. Cui, and C. Bai, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2008.08.030 148, 472 (2008).
I. R. Shein, V. L. Kozhevnikov, and A. L. Ivanovskii, Solid State Sci. SSSCFJ 1293-2558 10.1016/j.solidstatesciences.2007.09.013 10, 217 (2008). (Pubitemid 351282555)
L. Carlsson, Acta Crystallogr. 0365-110X 10.1107/S0365110X67004013 23, 901 (1967).
M. Ahtee, A. M. Glazer, and A. W. Hewat, Acta Crystallogr., Sect. B: Struct. Sci. ACBCAR 0567-7408 10.1107/S0567740878004008 34, 752 (1978);
A. Ahtee, M. Ahtee, A. M. Glazer, and A. W. Hewat, Acta Crystallogr., Sect. B: Struct. Sci. 0567-7408 10.1107/S0567740876010029 32, 3243 (1976).
B. J. Kennedy, C. J. Howard, and B. C. Chakoumakos, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.4023 59, 4023 (1999).
C. J. Howard, K. S. Knight, B. J. Kennedy, and E. H. Kisi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/45/101 12, L677 (2000). (Pubitemid 32024098)
T. Matsuda, S. Yamanaka, K. Kurosaki, and S.-ichi Kobayashi, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(02)01068-X 351, 43 (2003).
R. Vali, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/j.jpcs.2007.09. 022 69, 876 (2008). (Pubitemid 351503568)
R. Vali, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2007.12.009 145, 497 (2008).
S. Bhattacharjee, E. Bousquet, and P. Ghosez, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/25/255229 20, 255229 (2008). (Pubitemid 351777622)
C.-J. Eklund, C. J. Fennie, and K. M. Rabe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.220101 79, 220101 (R) (2009).
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, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002). (Pubitemid 35251749)
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, V. Olevano, L. Reining, R. Godby, G. Onida, D. Hamann, and D. C. Allan, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066 220, 558 (2005). (Pubitemid 40778240)
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, and J. W. Zwanziger, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007 180, 2582 (2009).
Z. Wu and R. E. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73. 235116 73, 235116 (2006). (Pubitemid 43912045)
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 1098-0121 10.1103/PhysRevB.41.1227 41, 1227 (1990).
[see also OPIUM website at http://opium.sourceforge.net/].
M. Teter, Phys. Rev. B 1098-0121 10.1103/PhysRevB.48.5031 48, 5031 (1993).
[see also ABINIT website at http://www.abinit.org].
X. Gonze and C. Lee, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55. 10355 55, 10355 (1997).
E. Mete, R. Shaltaf, and S. Ellialtioǧlu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.035119 68, 035119 (2003).
I. R. Shein, K. I. Shein, and A. L. Ivanovskii, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/j.jnucmat.2006.11.003 361, 69 (2007). (Pubitemid 46330390)
A. J. Smith and A. J. E. Welch, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X60001540 13, 653 (1960).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
Ph. Ghosez, E. Cockayne, U. V. Waghmare, and K. M. Rabe, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.60.836 60, 836 (1999).
Ph. Ghosez, Ph.D. thesis, Université Catholique de Louvain, 1997.
Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.6224 58, 6224 (1998).
K. Rabe, Ch. H. Ahn, and J.-M. Triscone, Physics of Ferroelectrics. A Modern Perpective (Springer, Berlin, 2007).
A. M. Glazer, Acta Crystallogr., Sect. B: Struct. Sci. ACBCAR 0567-7408 10.1107/S0567740872007976 28, 3384 (1972).
C. J. Howard and H. T. Stokes, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768198004200 54, 782 (1998);
C. J. Howard and H. T. Stokes, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S010876810200890X 58, 565 (2002).
We reproduce a ferroelectric instability in the cubic phase of SrZrO 3 at the LDA level with abinit using either Teter or Hartwigsen-Goedeker-Hutter (HGH) pseudopotentials which treat semicore states as valence states. Only a calculation with Troullier-Martins pseudopotentials that do not include semicore states as valence did not reproduce the ferroelectric instability. This is another example illustrating the importance of treating semicore states as valence in calculations on this class of compounds.
O. Diéguez, O. E. González-Vázquez, J. C. Wojdel, and J. Añiguez, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.094105 83, 094105 (2011).
B. Dupé, S. Prosandeev, G. Geneste, B. Dkhil, and L. Bellaiche, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.237601 106, 237601 (2011).
O. Kamishima, T. Hattori, K. Ohta, Y. Chiba, and M. Ishigame, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/27/311 11, 5355 (1999).
E. Cockayne and B. P. Burton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.3735 62, 3735 (2000).
R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992). (Pubitemid 23571205)
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