A comparative hybrid DFT study of phonons in several SrTiO3 phases

Integrated Ferroelectrics

Volumn 123, Issue 1, 2011, Pages 18-25

  Blokhin, Evgeny ^a   Gryaznov, Denis ^a,b   Kotomin, Eugene ^a,b   Evarestov, Robert ^c   Maier, Joachim ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ANTIFERRODISTORTIVE; EXCHANGE-CORRELATION FUNCTIONALS; HYBRID DFT; SRTIO;

CRYSTAL LATTICES; FERROELECTRIC MATERIALS; FREE ENERGY; FUNCTIONAL MATERIALS; HYBRID MATERIALS; NANOTECHNOLOGY; PEROVSKITE; PHONONS; SOLIDS; STRONTIUM TITANATES; THERMODYNAMICS;

PHASE TRANSITIONS;

EID: 79961185449     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584587.2011.570591     Document Type: Conference Paper

References (33)

1. 3 as a model material. Angew. Chem. Int. Ed. 47, 3874-3894 (2008).
2. 3 with special reference to the 110°K phase transition. J. Phys. Soc. Japan 23, 546-552 (1967).
3. 3. Z. Phys. B.-Cond. Matt. 84, 277-283 (1991).
4. 2. Phys. Rev. Lett. 78, 4063-4066 (1997). (Pubitemid 127655428)
5. S. Baroni, P. Giannozzi, and A. Testa, Green's-function approach to linear response in solids. Phys. Rev. Lett. 58, 1861-1864 (1987).
6. 3. Phys. Rev. B. 62, 13942 (2000).
7. 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals. Phys. Rev. B. 78, 104116 (2008).
8. 3. Ferroelectrics 194, 109-118 (1997). (Pubitemid 127588655)
9. 3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb). Physics of the Solid State 51, 362-372 (2009).
10. R. A. Evarestov and M. V. Losev, All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size. J. Comput. Chem. 30, 2645-2655 (2009).
11. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL06 User's Manual, University of Torino, Torino, 2008.
12. 2 at high pressures. Phys. Rev. B. 78, 134106-1-9 (2008).
13. J. P. Perdew, M. Ernzerhof, and K. Burke, Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys. 105, 9982-9985 (1996). (Pubitemid 126747886)
14. M. Ernzerhof and G. E. Scuseria, Assessment of the Perdew-Burke-Ernzerhof exchangecorrelation functional. J. Chem. Phys. 110, 5029-5036 (1999).
15. A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648-5652 (1993).
16. M. M. Hurley, L. F. Pacios, P. A. Christiansen, R. B. Ross, and W. C. Ermler, Ab initio relativistic effective potentials with spin-orbit operators. II. K through Kr. J. Chem. Phys. 84, 6840-6853 (1986).
17. L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, Ab initio relativistic effective potentials with spin-orbit operators. III. Rb through Xe. J. Chem. Phys. 87, 2812-2824 (1987).
18. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 72, 650-654 (1980).
19. P. J. Hay and W. R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. Potentials for main group elements Na to Bi. Potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 82, 270-310 (1984).
20. 3 perovskites: An ab initio HF/DFT study. Comput. Mater. Sci. 29, 165-178 (2004).
21. 3. Phys. Stat. Sol. (b) 243, R10-R12 (2006). (Pubitemid 43246599)
22. H. J. Monkhorst and J. D. Pack, Special points for Brillouine-zone integrations. Phys. Rev. B 13, 5188-5192 (1976).
23. H. T. Stokes and D. M. Hatch, Isotropy Subgroups of the 230 Crystallographic Space Groups, Singapore: World Scientific, 1988.
24. 3 perovskite: Hybrid density functional study. J. Phys. Cond. Matt. 18, 4845-4851 (2006). (Pubitemid 43745728)
25. R. A. Evarestov, Quantum Chemistry of Solids. The LCAO First Principles Treatmentof Crystals. Springer Series in Solid State Sciences, Vol. 153. Heidelberg: Springer; 2007.
26. 3 under epitaxial stress: An x-ray backscattering study. Phys. Stat. Solidi A 181, 387-404 (2000). (Pubitemid 32027152)
27. 3: Experiment and theory. J. Appl. Phys. 90, 6156-6164 (2001).
28. Ferroelectrics and Related Substances, edited by K. H. Hellwege and A. M. Hellwege, Landolt-B örnstein, New Series, Group III, Vol. 3, Berlin: Springer-Verlag, 1969.
29. 3. Z. Phys. 258, 429-438 (1973).
30. W. G. Stirling, Neutron inelastic scattering study of the lattice dynamics of strontium titanate: Harmonic models. J. Phys. C: Solid State Phys. 5, 2711-2730 (1972).
31. 3. Phys. Rev. B. 16, 1138-1145 (1977).
32. 3 (001) and (011) surfaces. Phys. Rev. B. 77, 195408 (2008).
33. R. A. Evarestov, E. Blokhin, D. Gryaznov, E. A. Kotomin, and J. Maier, Phonon calculations in cubic and tetragonal phases of SrTio3: A comparative LCAO and plane wave study. Phys. Rev. B. 83, 134108-1-9 (2011).