Ab initio calculation of the lattice dynamics and phase diagram of boron nitride

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 13, 1999, Pages 8551-8559

  Kern, G ^a   Kresse, G ^a   Hafner, J ^a  

^a CENTER FOR COMPUTATIONAL MATERIALS SCIENCE   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001368050     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.8551     Document Type: Article

References (51)

1. V. L. Solozhenko, J. Hard Mater.6, 51 (1995).
2. S. Bohr, R. Haubner, and B. Lux, Diamond Relat. Mater.4, 714 (1995).
3. H. Sachdev, R. Haubner, H. Nöth, and B. Lux, Diamond Relat. Mater.6, 286 (1997).
4. F. A. Kuznetsov, A N. Golubenko, and M L. Kosinova, Appl. Surf. Sci.113/114, 638 (1997).
5. A. F. Hollemann and E. Wiberg, Lehrbuch der anorganischen Chemie, 71-80th ed. (Walter de Gruyter, Berlin, 1971).
6. A. Bartl, S. Bohr, R. Haubner, and B. Flux, Int. J. Refract. Met. Hard Mater.14, 145 (1996).
7. J. Furthmüller, J. Hafner, and G. Kresse, Phys. Rev. B50, 15 606 (1994).
8. K. Albe, Phys. Rev. B55, 6203 (1997).
9. R. M. Wentzcovitch, K J. Chang, and M L. Cohen, Phys. Rev. B34, 1071 (1986).
10. R. M. Wentzcovitch, S. Fahy, M L. Cohen, and S G. Louie, Phys. Rev. B38, 6191 (1988).
11. Y. N. Xu and W Y. Ching, Phys. Rev. B44, 7787 (1991).
12. J. A. Sanjurjo, E. López-Cruz, P. Vogl, and M. Cardona, Phys. Rev. B28, 4579 (1983).
13. T. Werninghaus, J. Hahn, F. Richter, and D R T. Zahn, Appl. Phys. Lett.70, 958 (1997).
14. R. Geick and C H. Perry, Phys. Rev.146, 543 (1966).
15. R. J. Nemanich, S A. Solin, and R M. Martin, Phys. Rev. B23, 6348 (1981).
16. E. Rokuta, Y. Hasegawa, K. Suzuki, Y. Gamou, C. Oshima, and A. Nagashima, Phys. Rev. Lett.79, 4609 (1997).
17. K. Karch and F. Bechstedt, Phys. Rev. B56, 7404 (1997).
18. Y. Miyamoto, M L. Cohen, and S G. Louie, Phys. Rev. B52, 14 971 (1995).
19. G. Kresse and J. Hafner, Phys. Rev. B47, 558 (1993).
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci.6, 15 (1996);
21. G. KresseJ. FurthmüllerPhys. Rev. B54, 11 169 (1996).
22. J. P. Perdew and A. Zunger, Phys. Rev. B23, 5048 (1981).
23. D. M. Wood and A. Zunger, J. Phys. A18, 1343 (1985).
24. P. Pulay, Chem. Phys. Lett.73, 393 (1980).
25. D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
26. G. Kresse and J. Hafner, J. Phys.: Condens. Matter6, 8245 (1994).
27. S. G. Louie, S. Froyen, and M L. Cohen, Phys. Rev. B26, 1738 (1982).
28. K. Kunc and R M. Martin, Phys. Rev. Lett.48, 406 (1982).
29. K. Kunc, in Electronic Structure, Dynamics, and Quantum Structural Properties of Condensed Matter, edited by J. T. Devreese and P. van Camp (Plenum, New York, 1985), p. 227.
30. S. Wei and M Y. Chou, Phys. Rev. Lett.69, 2799 (1992).
31. W. Frank, C. Elsässer, and M. Fähnle, Phys. Rev. Lett.74, 1791 (1995).
32. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett.32, 729 (1995).
33. X. Gonze, J.-C. Charlier, D C. Allan, and M P. Teter, Phys. Rev. B50, 13 035 (1994).
34. H. J. Monkhorst and J D. Pack, Phys. Rev. B13, 5188 (1976).
35. O. Jepsen and O K. Andersen, Solid State Commun.9, 1763 (1971).
36. C.-L. Fu and K.-M. Ho, Phys. Rev. B28, 5480 (1983).
37. R. J. Needs, R M. Martin, and O H. Nielsen, Phys. Rev. B33, 3778 (1986).
38. F. F. Murnaghan, Proc. Natl. Acad. Sci. USA30, 244 (1994).
39. V. L. Solozhenko, G. Will, and F. Elf, Solid State Commun.96, 1 (1995).
40. J. P. Perdew, J A. Chevary, S H. Vosko, K A. Jackson, M R. Pederson, D J. Singh, and C. Fiolhais, Phys. Rev. B46, 6671 (1992).
41. G. Kern and J. Hafner, Phys. Rev. B58, 13 167 (1998).
42. G. Kern, G. Kresse, and J. Hafner (unpublished).
43. G. Kresse, J. Furthmüller, and J. Hafner, Phys. Rev. B50, 13 181 (1994).
44. K. Seifert, J. Hafner, J. Furthmüller, and G. Kresse, J. Phys. Chem.7, 3683 (1995).
45. P. K. Lam, R M. Wentzcovitch, and M L. Cohen, in Synthesis and Properties of Boron Nitride, Materials Science Forum Vol. 54 & 55, edited by J. J. Pouch and S. A. Alterovitz (Trans Tech Publications, Zürich, Switzerland, 1990), pp. 165–192.
46. D. C. Wallace, Thermodynamics of Crystals (Wiley, New York, 1972).
47. P. J. Gielisse, S S. Mitra, J N. Plendl, R D. Griffis, L C. Mansur, R. Marshall, and E A. Pascoe, Phys. Rev.155, 1039 (1967).
48. G. Makov and M C. Payne, Phys. Rev.51, 4014 (1995).
49. J. Neugebauer and M. Scheffler, Phys. Rev. B46, 16 067 (1992).
50. T. Soma, S. Sawaoka, and S. Saito, Mater. Res. Bull.9, 755 (1974).
51. E. Knittle, R M. Wentzcovitch, R. Jeanloz, and M L. Cohen, Nature (London)337, 349 (1989).