Comparison of elastic constants and electronic structures in the series of the alkaline-earth selenides: a quantum chemical approach

Journal of Physics and Chemistry of Solids

Volumn 61, Issue 10, 2000, Pages 1707-1715

  Marinelli, F ^a   Dupin, H ^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; BAND STRUCTURE; CRYSTAL STRUCTURE; ELASTICITY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; MECHANICAL PROPERTIES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ELASTIC CONSTANTS; GENERALIZED GRADIENT APPROXIMATION; HARTREE-FOCK APPROACH; LOCAL DENSITY APPROXIMATION;

SEMICONDUCTING SELENIUM COMPOUNDS;

EID: 0034299754     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3697(00)00049-4     Document Type: Article

References (30)

1. Pandey R., Sivaraman S. J. Phys. Chem. Solids. 52:1991;211.
2. Asano S., Yamashita N., Nakao Y. Phys. Status Solidi. 89:1978;663.
3. Saum G.A., Hensley E.B. Phys. Rev. B. 113:1959;1019.
4. Kaneko Y., Koda T. J. Cryst. Growth. 86:1988;72.
5. Pandey R., Lepak P., Jaffe J.E. Phys. Rev. B. 46:1992;4976.
6. Luo H., Greene R.G., Ghandehari K., Li T., Ruoff A.L. Phys. Rev. B. 50:1994;16 232.
7. Pandey R., Sutjianto A. Solid State Commun. 91:1994;269.
8. Kalpana G., Palanivel B., Thomas R.M., Rajagopalan M. Physica B. 222:1996;223.
9. R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M. Harison, R. Orlando, E. Aprà, CRYSTAL95, User's Manual, University of Torino, 1996.
10. Pisani C., Dovesi R., Roetti C. Hatree Fock Ab initio Treatment of Crystalline Systems. Lecture Notes in Chemistry. 1988;Springer, Berlin.
11. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
12. Perdew J.P. Ziesche, Eschrig H. Electronic Structure of Solids. 1991;Akademie, Berlin.
13. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671.
14. Perdew J.P., Burke K., Wang Y. Phys. Rev. B. 54:1996;16 533.
15. Marinelli F., Masri P., Lichanot A. J. Phys. Chem. Solids. 2000;. (in press).
16. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299.
17. Zupan A., Petek I., Causà M., Dovesi R. Phys. Rev. B. 48:1993;799.
18. Causà M., Pisani C., Dovesi R., Roetti C. Phys. Rev. B. 33:1986;1308.
19. Catti M., Dovesi R., Pavese A., Saunders V.R. J. Phys. Condens. Matter. 3:1991;4151.
20. Durand P., Barthelat J.C. Theor. Chim. Acta. 38:1975;283.
21. Barthelat J.C., Durand P. Gazz. Chim. Ital. 108:1978;225.
22. Barthelat J.C., Durand P., Serafini A. Mol. Phys. 33:1977;159.
23. J.H. Donnay, H.M. Ondik (Eds.), Crystal Data, Vol. II: Inorganic Compounds, US Department of Commerce.
24. Wyckoff R.W.G. Crystal Structures. 1948;Interscience, New York. (Table III).
25. D.D. Wagman, W.H. Evans, I. Halow, V.B. Parker, S.M. Bailey, R.H. Schumm, NBS Technical Notes, US Department of Commerce, Washington, 1965.
26. Murnaghan F.D. Proc. Natl Acad. Sci. USA. 30:1944;244.
27. Habas M.P., Dovesi R., Lichanot A. J. Phys. Condens. Matter. 10:1998;6897.
28. Cortona P., Masri P. J. Phys. Condens. Matter. 10:1998;8947.
29. Lichanot A., Merawa M., Causà M. Chem. Phys. Lett. 220:1994;145.
30. Lichanot A., Azavant P., Pietsch U. Acta Cryst. B. 52:1996;586.