Full-potential calculations using the generalized-gradient corrections: Structural properties of Ti, Zr and Hf under compression

Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties

Volumn 77, Issue 1, 1998, Pages 67-74

  Jomard, G ^a,b   Magaud, L ^a   Pasturel, A ^a  

^a CNRS   (France)

^b CEA GRENOBLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; CRYSTAL STRUCTURE; HAFNIUM; PRESSURE EFFECTS; TITANIUM; ZIRCONIUM;

FULL POTENTIAL LINEAR MUFFIN TIN ORBITALS METHOD; PHASE STABILITY ANALYSIS;

TRANSITION METALS;

EID: 0031707603     PISSN: 13642812     EISSN: None     Source Type: Journal    
DOI: 10.1080/13642819808206383     Document Type: Article

References (33)

1. Ahuja, R., Wills, J. M., Johansson, B., and Eriksson, O., 1993, Phvs. Rev. B, 48, 16 269.
2. American Institute of Physics Handbook, 1990 (New York: McGraw-Hill), table 9a-2.
3. Andersen, O. K., Skriver, H. L., Nohl, H., and Johansson, B., 1979, Pure appl. Chem., 52, 93.
4. Becke, A. D., 1988, Phys. Rev. B, 38, 3098.
5. Ceperley, D., and Alder, D., 1980, Phys. Rev. Lett., 45, 566.
6. Ducastelle, F., and Cyrot-Lackmann, F., 1971, J. Phys. Chem. Solids, 32, 285.
7. Fernandez-Guillermet, A., and Grimvall, G., 1989, Phys. Rev. B, 40, 1521.
8. Fernando, G. W., Watson, R. E., Weinert, M., Wang, Y. J., and Davenport, J. W., 1990, Phys. Rev. B, 41, 11 813.
9. Gelatt, C. D., Ehrenreich, H., and Watson, W. E., 1977, Phvs. Rev. B, 15, 1663.
10. Heine, V„ 1980, Solid St. Phys. 35, 119.
11. Hixson, R. S., Boness, D. A., Shaner, J. W., and Moriarty, J. A., 1989, Phvs. Rev. Lett., 62, 637.
12. Jamesion, C., 1963, Science, 140, 72.
13. Jayaraman, A., Clement, W., and Kennedy, G. C., 1963, Phys. Rev., 131, 644.
14. Kittel, C., 1986, Introduction to Solid State Physics (New York: Wiley), table 3.
15. Korling, M., and Haglund, J., 1992, Phys. Rev. B, 45, 13 293.
16. Kutzar, A. R., 1982, Pis’ma Zh,. eksp. theor. Fiz., 35, 91 (1982, JETP Lett, 35, 108).
17. Langreth, D. C., and Mehl, M. J., 1981, Phys. Rev. lett., 47, 446.
18. Methfessel, M., 1988, Phys. Rev. B, 38, 1537.
19. Methfessel, M., and Paxton, A. T., 1989, Phys. Rev. B, 40, 3616.
20. Moriarty, J. A., 1992, Phys. Rev. B, 45, 2004.
21. Ozolins, V., and Korling, M., 1993, Phys. Rev. B, 48, 18 304.
22. Paxton, A. T., Methfessel, M., and Polatoglou, M., 1990, Phys. Rev. B, 41, 8127.
23. Perdew, J. P., 1986, Phys. Rev. B, 33, 8822;
24. Perdew, J. P., 1991, Electronic Structure of Solids 1991, Vol. 11, edited by P. Ziesche and H. Eschrig (Berlin: Akademie).
25. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J. and Fiolhais, C., 1992, Phys. Rev. B, 46, 6681.
26. Perdew, J. P., and Wang, Y. 1986, Phvs. Rev. B, 33, 8800.
27. Pettifor, D. G., 1970, J. Phys. C, 3, 367.
28. Sigalas, M., Papaconstantopoulos, D. A., and Bacalis, N. C., 1992, Phvs. Rev. B, 45, 5777.
29. Sikka, S. K., Vohra, Y. K., and Chidambaram, R., 1982, Prog. Mater. Sci., 27, 245.
30. Skriver, H. L., 1985, Phys. Rev. B, 31, 1909.
31. Vohra, Y. K., and Ruoff, A. L., 1990, Phys. Rev. B, 42, 8651.
32. Xia, H., Duclos, S. J., Ruoff, A. L., and Vohra, Y. K., 1990a, Phys. Rev. Lett., 64, 204.
33. Xia, H. G., Parthasarathy, H., Luo, Y. K., Vohra, Y. K., and Ruoff, A. L., 1990b, Phys. Rev. B, 42, 6736.