LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO

Physical Review B - Condensed Matter and Materials Physics

Volumn 62, Issue 3, 2000, Pages 1660-1665

  Jaffe, John E ^a   Snyder, James A ^a   Lin, Zijing ^a   Hess, Anthony C ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4143121663     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.62.1660     Document Type: Article

References (39)

1. C. H. Bates, W. B. White, and R. Roy, Science 137, 993 (1962).
2. W. Class, A. Ianucci, and H. Nesor, Norelco Rep. 13, 87 (1966).
3. S. Desgreniers, Phys. Rev. B 58, 14 102 (1998).
4. J. M. Recio, M. A. Blanco, V. Luaña, R. Pandey, L. Gerward, and J. S. Olsen, Phys. Rev. B 58, 8949 (1998).
5. H. Karzel, W. Potzel, M. Köfferlein, W. Schiessl, M. Steiner, U. Hiller, G. M. Kalvius, D. W. Mitchell, T. P. Das, P. Blaha, K. Schwartz, and M. P. Pasternak, Phys. Rev. B 53, 11 425 (1996).
6. J. E. Jaffe and A. C. Hess, Phys. Rev. B 48, 7903 (1993).
7. R. Ahuja, L. Fast, O. Eriksson, J. M. Wills, and B. Johansson, J. Appl. Phys. 83, 8065 (1998).
8. J. M. Recio, R. Pandey, and V. Luaña, Phys. Rev. B 47, 3401 (1993).
9. A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, Phys. Rev. B 58, 11 266 (1998).
10. D. R. Hamann, Phys. Rev. Lett. 76, 660 (1996).
11. S. H. Vosko, L. Will, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
13. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B 54, 16 533 (1996).
14. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992), and unpublished. The auxiliary density basis was modified from its molecular form only by the removal of unecessary, extremely small-exponent Gaussians. Detailed information on the basis sets used in the present calculation will be furnished on request.
15. J. E. Jaffe and A. C. Hess, J. Chem. Phys. 105, 10 983 (1996).
16. J. C. Boettger and S. B. Trickey, Phys. Rev. B 51, 15 623 (1995).
17. Phys. Rev. BJ. C. BoettgerS. B. Trickey53, 3007 (1996).
18. Z. Lin, J. E. Jaffe, and A. C. Hess, J. Phys. Chem. A 103, 2117 (1999).
19. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).
20. P. Pulay, Mol. Phys. 17, 197 (1969).
21. J. Albertsson, S. C. Abrahams, and Å. Kvick, Acta Crystallogr. 45, 34 (1989).
22. V. L. Moruzzi and P. M. Marcus, Phys. Rev. B 48, 7665 (1993).
23. J. Boettger, J. Phys.: Condens. Matter 11, 3237 (1999).
24. B. B. Karki, L. Stixrude, S. J. Clark, M. C. Warren, G. J. Ackland, and J. Crain, Am. Mineral. 82, 51 (1997).
25. M. J. Mehl, R. E. Cohen, and H. Krakauer, J. Geophys. Res. 93, 8009 (1988).
26. J. Geophys. Res.M. J. MehlR. E. CohenH. Krakauer94, 1977 (1989). We cite their static-lattice results from the Hedin-Lunqvist XC functional, which is numerically very close to the VWN LDA functional employed in our paper. Mehl et al. also give zero-point and finite temperature corrections, which are on the order of 1% for MgO, as expected.
27. K. J. Chang and M. L. Cohen, Phys. Rev. B 30, 4774 (1984).
28. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Phys. Rev. B 33, 1308 (1986).
29. E. S. Gaffney and T. J. Ahrens, J. Chem. Phys. 51, 1088 (1969).
30. R. W. G. Wyckoff, Crystal Structure (Wiley, New York, 1963), p. 88.
31. H. K. Mao and P. M. Bell, J. Geophys. Res. 84, 4533 (1979).
32. A. Chopelas, Phys. Chem. Miner. 23, 25 (1996).
33. A. Zunger and S.-H. Wei, Phys. Rev. B 37, 8958 (1988).
34. J. E. Jaffe and Alex Zunger, Phys. Rev. B 27, 5176 (1983).
35. Phys. Rev. BJ. E. JaffeAlex Zunger29, 1882 (1984).
36. K. Maschke and U. Rössler, Phys. Status Solidi 28, 577 (1968).
37. J. E. Jaffe, R. Pandey, and A. B. Kunz, Phys. Rev. B 43, 14 030 (1991).
38. V. Ozolins and A. Zunger, Phys. Rev. Lett. 82, 767 (1999).
39. K. Kim, V. Ozolins, and A. Zunger, Phys. Rev. B 60, R8449 (1999).