Ab initio calculations of the cohesive, elastic, and dynamical properties of by pseudopotential and all-electron techniques

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 3, 1996, Pages 1729-1734

  Stadler, R ^a   Wolf, W ^a   Podloucky, R ^a   Kresse, G ^b   Furthmuller J ^b   Hafner, J ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000363830     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.1729     Document Type: Article

References (34)

1. D. L. Anton and D. M. Shah, in High-Temperature Ordered Intermetallic Alloys III, edited by C. T. Liu, A. I. Taub, N. S. Stoloff, and C. C. Koch, MRS Symposia Proceedings No. 133 (Materials Research Society, Pittsburgh, 1989), p. 361.
2. R. Tung, Mat. Chem. Phys. 32, 107 (1992).
3. H. Sirringhaus, E. Y. Lee and H. von Känel, J. Vac. Sci. Technol. B 12, 2629 (1994).
4. P. Werner, W. Jäger and A. Schüppen, J. Appl. Phys. 74, 3846 (1993), and references therein.
5. G. Kresse and J. Hafner, Phys. Rev. B 48, 13t115 (1993).
6. G. Kresse and J. Hafner, Phys. Rev. B 49, 14t251 (1994); G. Kresse, Ph.D. thesis, Technische Universität Wien, 1993.
7. H. J. F. Jansen and A. J. Freeman, Phys. Rev. B 30, 561 (1984).
8. E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B 24, 864 (1981).
9. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
10. G. Kresse and J. Hafner, J. Phys. Condens. Matter 6, 8245 (1994).
11. S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
12. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
13. M. Methfessel and A. T. Paxton, Phys. Rev. B 40, 3616 (1989).
14. G. Lehmann and M. Taut, Phys. Status Solidi B 54, 469 (1972).
15. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
16. D. Ceperley and D. Alder, Phys. Rev. Lett. 45, 566 (1980).
17. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
18. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
19. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
20. V. L. Moruzzi, J. F. Janak, and A. R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
21. W. L. Lambrecht, N. E. Christensen and P. Blöchl, Phys. Rev. B 36, 2493 (1987).
22. V. Milman, M. H. Lee and M. C. Payne, Phys. Rev. B 49, 16t300 (1994).
23. L. Kleinman, Phys. Rev. 128, 2614 (1962).
24. M. Cardona, K. Kunc and R. M. Martin, Solid State Commun. 44, 1205 (1982).
25. O. H. Nielsen and R. M. Martin, Phys. Rev. B 32, 3792 (1985).
26. N. Chetty, A. Muñoz and R. M. Martin, Phys. Rev. B 40, 11t934 (1989).
27. Y-M. Juan, E. Kaxiras and R. G. Gordon, Phys. Rev. B 51, 9521 (1995).
28. X.-Q. Guo, R. Podloucky and A. J. Freeman, J. Mater. Res. 6, 324 (1991).
29. W. Müller, E. Bubeck, and V. Gerald, in Aluminium-Lithium Alloys III, edited by C. Baker, P. J. Gregson, S. J. Harris, and C. J. Peel (Institute of Metals, London, 1986), p. 435.
30. W. Frank, C. Elsässer and M. Fähnle, Phys. Rev. Lett. 74, 1791 (1995).
31. J. Furthmüller, G. Kresse and J. Hafner, Europhys. Lett. 32, 729 (1995).
32. K. Kunc and R. M. Martin, Phys. Rev. Lett. 48, 406 (1982).
33. L. Weiss, A. Y. Rumyantsev and A. S. Ivanov, Phys. Status Solidi B 128, K111 (1985).
34. P. H. Giauque, Travail de Diplǒme (Institut de Physique Expérimentale Université de Lausanne, Lausanne, 1992).