Stoffel, R. P.; Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany
Deringer, V. L.; Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany
Simon, R. E.; Jülich Centre for Neutron Science JCNS, Peter Grünberg Institut PGI, Forschungszentrum Jülich GmbH, Jülich, Germany, Faculté des Sciences, Université de Liège, Liège, Belgium
Hermann, Raphaël ; Université de Liège > Département de chimie (sciences) > Département de chimie (sciences)
Dronskowski, R.; Institute of Inorganic Chemistry, RWTH Aachen University, Aachen, Germany, JARA-HPC, RWTH Aachen University, Aachen, Germany
Language :
English
Title :
A density-functional study on the electronic and vibrational properties of layered antimony telluride
Stoffel R P, Wessel C, Lumey M-W and Dronskowski R 2010 Ab initio thermochemistry of solid-state materials Angew. Chem. Int. Ed. 49 5242-5266
Stoffel R P and Dronskowski R 2013 First-principles investigations of the structural, vibrational and thermochemical properties of barium cerate - another test case for density-functional theory Z. Anorg. Allg. Chem. 639 1227-31
Stoffel R P and Dronskowski R 2014 Barium peroxide: a simple test case for first-principles investigations on the temperature dependence of solid-state vibrational frequencies Z. Anorg. Allg. Chem. 638 1403-6
Deringer V L, Lumeij M, Stoffel R P and Dronskowski R 2013 Ab initio study of the high-temperature phase transition in crystalline GeO2 J. Comput. Chem. 34 2320-6
Deringer V L, Stoffel R P and Dronskowski R 2014 Thermochemical ranking and dynamic stability of TeO2 polymorphs from ab initio theory Cryst. Growth Des. 14 871-8
Lee J, Lee S-C, Hwang C-S and Choi J-H J 2013 Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations Mater. Chem. C 1 6364-74
Bandura A V and Evarestov R A 2012 First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase J. Comput. Chem. 33 1554-63
Jackson A J and Walsh A 2013 Oxidation of GaN: an ab initio thermodynamic approach Phys. Rev. B 88 165201
Deringer V L, Stoffel R P and Dronskowski R 2014 Vibrational and thermodynamic properties of GeSe in the quasiharmonic approximation Phys. Rev. B 89 094303
Dronskowski R 2005 Computational Chemistry of Solid-State Materials (Weinheim: Wiley)
Björkman T, Gulans A, Krasheninnikov A V and Mieminen R J 2012 Are we van der Waals ready? J. Phys.: Condens. Matter 24 424218
Brothers E N, Izmaylov A F, Normand J O, Barone V and Scuseria G E 2008 Accurate solid-state band gaps via screened hybrid electronic structure calculations J. Chem. Phys. 129 011102
Hummer K, Harl J and Kresse G 2009 Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors Phys. Rev. B 80 115205
Evarestov R A, Blokhin E, Gryaznov D, Kotomin E A and Maier J 2011 Phonon caclculations in cubic and tetragonal phases of SrTiO3: a comparative LCAO and plane-wave study Phys. Rev. B 83 134108
Deringer V L and Dronskowski R 2013 Stabilities and reconstructions of PbTe crystal surfaces from density-functional theory J. Phys. Chem. C 117 24455-61
Snyder G J and Toberer E S 2008 Complex thermoelectric materials Nature Mater. 7 105-14
Fujimori S, Yagi S, Yamazaki H and Funakoshi N 1988 Crystallization process of Sb-Te alloy films for optical storage J. Appl. Phys. 64 1000-4
Wuttig M and Yamada N 2007 Phase-change materials for rewriteable data storage Nature Mater. 6 824-32
Zhang H, Liu C-X, Qi X-L, Dai X, Fang Z and Zhang S-C 2009 Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface Nat. Phys. 5 438-42
Hsieh D et al 2009 Observation of time-reversal-protected single-dirac-cone topological-insulator states in Bi2Te3 and Sb2Te3 Phys. Rev. Lett. 103 146401
Bessas D, Sergueev I, Wille H-C, Perßon J, Ebling D and Hermann R P 2012 Lattice dynamics in Bi2Te3 and Sb2Te3: Te and Sb density of phonon states Phys. Rev. B 86 224301
Sosso G C, Caravati S and Bernasconi M 2009 Vibrational properties of crystalline Sb2Te3 from first principles J. Phys.: Condens. Matter 21 095410
Blöchl P E 1994 Projector augmented-wave method Phys. Rev. B 50 17953-79
Kresse G and Furthmüller J 1996 Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 11169-86
Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
Ceperley D M and Alder B J 1980 Ground state of the electron gas by a stochastic method Phys. Rev. Lett. 45 566-69
Perdew J P and Zunger A 1981 Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B 23 5048-79
Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8
Grimme S 2006 Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 27 1787-99
Deringer V L and Dronskowski R 2013 DFT Studies of pristine hexagonal Ge1Sb2Te4(0 0 0 1), Ge2Sb2Te5(0 0 0 1), and Ge1Sb4Te7(0 0 0 1) surfaces J. Phys. Chem. C 117 15075-89
Bučko T, Hafner J, Lebègue S and Ángyán J 2010 Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections J. Phys. Chem. A 114 11814-24
Monkhorst H J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188-92
Dronskowski R and Blöchl P E 1993 Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations J. Phys. Chem. 97 8617-24
Andersen O K 1975 Linear methods in band theory Phys. Rev. B 12 3060-83
Andersen O K and Jepsen O 1984 Explicit, first-principles tight-binding theory Phys. Rev. Lett. 53 2571-4
Parlinski K, Li Z Q and Kawazoe Y 1997 First-principles determination of the soft mode in cubic ZrO2 Phys. Rev. Lett. 78 4063-6
Togo A, Oba F and Tanaka I 2008 First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures Phys. Rev. B 78 134106
Wang Y, Wang J J, Wang W Y, Mei Z G, Shang S L, Chen L Q and Liu Z K 2010 A mixed-space approach to first-principles calculations of phonon frequencies for polar materials J. Phys.: Condens. Matter 22 202201
Anderson T L and Krause H B 1974 Refinement of the Sb2Te3 and Sb2Te2Se structures and their relationship to nonstoichiometric Sb2Te3-ySey compounds Acta Cryst. B 30 1307-10
Rüffer R and Chumakov A I 2000 Nuclear inelastic scattering Hyperfine Interact. 128 255-72
Liu Y, Chua K T E, Sum T C and Gan C K 2014 First-principles study of the lattice dynamics of Sb2S3 Phys. Chem. Chem. Phys. 16 345-50
Lane N J, Vogel S C, Hug G, Togo A, Chaput L, Hultman L and Barsoum M W 2012 Neutron diffraction measurements and first-principles study of thermal motion of atoms in select Mn+1AXn and binary MX transition-metal carbide phases Phys. Rev. B 86 214301
Kim Y et al 2012 Temperature dependence of Raman-active optical phonons in Bi2Se3 and Sb2Te3 Appl. Phys. Lett. 100 071907
Madelung O, Rössler U and Schulz M edn 1998 Landolt-Börnstein - Group III Condensed Matter 41C (Berlin: Springer) (doi:10.1007/10681727-1051)
Chen X et al 2011 Thermal expansion coefficients of Bi2Se3 and Sb2Te3 crystals from 10 K to 270 K Appl. Phys. Lett. 99 261912
Souza S M, Poffo C M, Trichês D M, de Lima J C, Grandi T A, Polian A and Gauthier M 2012 High pressure monoclinic phases of Sb2Te3 Physica B 407 3781-9
Jacobsen M K, Kumar R S, Cornelius A L, Sinogeiken S V and Nico M F 2007 High pressure x-ray diffraction studies of Bi2-xSbxTe3 (x = 0,1,2) AIP Conf. Proc. 955 171-4
Grimme S, Antony J, Ehrlich S and Krieg H 2010 A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 132 154104
Tkatchenko A and Scheffler M 2009 Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data Phys. Rev. Lett. 102 073005
