Description of structural and electronic properties of TiC and ZrC by generalized gradient approximation

Physica A: Statistical Mechanics and its Applications

Volumn 285, Issue 3, 2000, Pages 392-396

  Mecabih S ^a   Amrane, N ^a   Nabi, Z ^a   Abbar, B ^a   Aourag, H ^a  

^a UNIVERSITY OF SIDI BEL ABBES   (Algeria)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CRYSTAL STRUCTURE; ELASTICITY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; FERMI LEVEL; GROUND STATE; OPTICAL PROPERTIES; TITANIUM CARBIDE; ZIRCONIUM COMPOUNDS;

AUGMENTED PLANE WAVE; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; ZIRCONIUM CARBIDE;

STATISTICAL MECHANICS;

EID: 0343391184     PISSN: 03784371     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0378-4371(00)00233-8     Document Type: Article

References (22)

1. Price D.L., Cooper B.R., Wills J.M. Phys. Rev. B. 46:1992;11 368.
2. Toth L.E. Transition Metal Carbides and Nitrides. 1971;Academic Press, New York.
3. Ern V., Switendick A.C. Phys. Rev. 137:1965;A1927.
4. Conklin J.B. Jr., Silversmith D.J. Int. J. Quantum Chem. 25:1968;243.
5. Ihara H., Kumashiro Y., Itoh A. Phys. Rev. B. 12:1975;5465.
6. J.E. Holliday, in: B.L. Henke, J.B. Newkirt, G.R. Mallet (Eds.), Advance in X-ray Analysis, Vol. 13, Plenum Press, New York, 1970, p. 136.
7. Ramqvist L., Ekstig B., Källme E., Noreland E., Manne R. J. Phys. Chem. Solids. 32:1971;149.
8. Nemoshkalenko V.V., Krivistskill V.P., Nesenjuk A.P., Nikolajev L.I., Shpak A.P. J. Phys. Chem. Solids. 36:1975;277.
9. Slater J.C. Adv. Quantum Chem. 1:1964;35.
10. Perdew J.P., Burke S., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
11. P. Blaha, K. Schwarz, J. Luitz, WIEN97, Vienna University of Technology, Vienna, 1997.
12. Barbee T.W. Jr., Underwood J.H. Opt. Commun. 48:1983;161.
13. Hohenberg P., Kohn W. Phys. Rev. 136:1964;B864.
14. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
15. Sham L.J., Kohn W. Phys. Rev. 145:1965;561.
16. Chang R., Graham L.J. J. Appl. Phys. 37:1966;3778.
17. Alward J.F., Fong C.Y., El-Batanouny M., Wooten F. Phys. Rev. B. 12:1975;1105.
18. Ahuja R., Eriksson O., Wills J.M., Johansson B. Phys. Rev. B. 53:1996;3072.
19. Murnaghan F.D. Proc. Natl. Acad. Sci. USA. 30:1944;244.
20. Biltz H. Z. Phys. 153:1958;338.
21. Lye R.G., Logothetis E.M. Phys. Rev. 147:1966;622.
22. Blöchl P.E., Jepsen O., Anderson O.K. Phys. Rev. B. 49:1994;16 223.