Hartree-Fock and density functional calculations of the elastic constants of CaO

Journal of Physics and Chemistry of Solids

Volumn 62, Issue 4, 2001, Pages 661-663

  Marinelli, F ^a   Habas, M P ^b   Lichanot, A ^b  

^a AIX MARSEILLE UNIVERSITÉ   (France)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELASTICITY; ELECTRONIC DENSITY OF STATES; PROBABILITY DENSITY FUNCTION;

GENERALIZED GRADIENT APPROXIMATION (GGA); HARTREE-FOCK (HF) THEORY;

CALCIUM COMPOUNDS;

EID: 0035311378     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3697(00)00089-5     Document Type: Article

References (15)

1. Chang Z., Graham E. J. Phys. Chem. Solids. 38:1977;1335.
2. Oda H., Anderson O.L., Isaak D.G., Suzuki I. Phys. Chem. Minerals. 19:1992;96.
3. Pisani C., Dovesi R., Roetti C. Hartree-Fock Ab Initio Treatment of Crystalline Systems. Lecture Notes in Chemistry. vol. 48:1988;Springer, Berlin.
4. V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson, CRYSTAL98, User's Manual, Theoretical Chemistry Group, Torino, Italy, 1999.
5. Dirac P.A.M. Proc. Cambridge Philos. Soc. 26:1930;376.
6. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
7. Perdew J.P. Ziesche, Eschrig. Electronic Structure of Solids. 1991;Akademic, Berlin.
8. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Perderson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
9. Perdew J.P., Burke K., Wang Y. Phys. Rev. B. 54:1996;16533.
10. Becke A.D. Phys. Rev. A. 38:1988;3098.
11. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
12. Habas M.P., Dovesi R., Lichanot A. J. Phys.: Condens. Matter. 10:1998;6897.
13. Wyckoff R.W.G. Crystal Structure. 1963;Wiley, New York.
14. Tappero R., Lichanot A. Chem. Phys. 236:1998;97.
15. Murnaghan F.D. Proc. Natl Acad. Sci. (USA). 30:1944;244.