Ab initia studies of phonons in CaTiO3

Journal of Chemical Physics

Volumn 114, Issue 5, 2001, Pages 2395-2400

  Parlinski, K ^a,b   Kawazoe, Y ^a   Waseda, Y ^c  

^a TOHOKU UNIVERSITY   (Japan)

^b INSTITUTE OF NUCLEAR PHYSICS   (Poland)

^c TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BRILLOUIN SCATTERING; DISPERSIONS; PHONONS;

HELLMANN-FEYNMAN FORCES; LOW-DENSITY APPROXIMATION;

PEROVSKITE;

EID: 0034831485     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1337057     Document Type: Article

References (28)

1. U. Balachandran, B. Odekirk, and N. G. Eror, J. Solid State Chem. 41, 185 (1982).
2. G. Mi, F. Saito, S. Suzuki, and Y. Waseda, Powder Technol. 97, 178 (1998).
3. H. F. Naylor and O. A. Cook, J. Am. Chem. Soc. 68, 1003 (1946).
4. T. Vogt and W. W. Schmahl, Europhys. Lett. 24, 281 (1993).
5. X. Liu, Y. Wang, R. C. Liebermann, p. D. Maniar, and A. Navrotsky, Phys. Chem. Miner. 18, 224 (1991).
6. X. Liu, Y. Wang, R. C. Liebermann, p. D. Maniar, and A. Navrotsky, Phys. Chem. Miner. 20, 171 (1993).
7. Y. Wang and R. C. Liebermann, Phys. Chem. Miner. 20, 147 (1993).
8. F. Guyot, p. Richet, Ph. Courtial, and Ph. Gillet, Phys. Chem. Miner. 20, 141 (1993).
9. S. Sasaki, C. T. Prevvitt, and J. D. Bass, Acta Crystallogr, Sect. C: Cryst. Struct. Commun. 43, 1668 (1987).
10. R. H. Buttner and E. N. Maslen, Acta Crystallogr., Sect. B: Struct. Sci. 48, 644 (1992).
11. A. V. Arakcheeva, D. Yu. Pushcharovskii, V. M. Gekimyants, V. A. Popov, and G. U. Lubman, Crystallogr. Rep. 42, 46 (1997).
12. T. Matsui, H. Shigematsu, Y. Arita, Y. Hanajiri, N. Nakamitsu, and T. Nagasaki, J. Nucl. Mater. 247, 72 (1997).
13. S. A. Redfern, J. Phys.: Condens. Matter 8, 8267 (1996).
14. The Pmnb space group is equivalent to the Pbnm one, and the transformation is (z + 1/4y+1/4,x).
15. G. Kresse and J. Hafner, Phys. Rev, B 47, 558 (1993);
16. G. Kresse and J. Hafner, Phys. Rev, B 49, 14251 (1994).
17. VASP, G. Kresse, and J. Furthmiiller, Vienna, 1999;
18. Phys. Rev. B 54, 11169 (1996);
19. Comput. Mater. Sci. 6, 15 (1996).
20. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
21. K. Parlinski, American Institute of Physics, Conference Proceedings 479, Neutrons and Numerical Methods W2M. edited by M. R. Johnson, G. J. Kearley, and H. G. Büttner, p. 121 (1999).
22. K. Parlinski, PIIONON software (1999).
23. R. M. Pick, M. H. Cohen, and R. M. Martin, Phys. Rev. B l, 910 (1970);
24. A. A. Maradudin, in Elements of the Theory of Lattice Dynamics, Dynamical Properties of Solids, edited by G. K. Horton and A. A. Maradudin (North-Holland, Amsterdam, 1974), Vol. 1, p. 3.
25. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).
26. H. T. Stockes and D. M. Hatch, Isotropie Subgroups of the 230 Crystallographic Space Groups (World Scientific, Teaneck, London, 1988).
27. O. V. Kovalev, Irreducible Representations of the Space Groups (Gordon and Breach, New York, 1965).
28. T. Schneider and E. Stoll, Phys. Rev. B 13, 1216 (1976).