Theory for structure and bulk modulus determination

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 6, 2003, Pages

  Ziambaras, Eleni ^a   Schröder, Elsebeth ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; ATOMIC PARTICLE; CALCULATION; CRYSTAL STRUCTURE; DENSITY; ELASTICITY; ELEMENTARY PARTICLE; ENERGY; PRESSURE; THEORY;

EID: 13944281952     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.064112     Document Type: Article

References (30)

1. A.B. Alchagirov, J.P. Perdew, J.C. Boettger, R.C. Albers, and C. Fiolhais, Phys. Rev. B 63, 224115 (2001).
2. P. Käckell, B. Wenzien, and F. Bechstedt, Phys. Rev. B 50, 17-037 (1994).
3. C. Persson and E. Janzén, J. Phys.: Condens. Matter 10, 10-549 (1998).
4. E. Schröder, Phys. Rev. E 62, 8830 (2000).
5. E. Wachowicz and A. Kiejna, J. Phys.: Condens. Matter 13, 10-767 (2001).
6. Y. Yourdshahyan, C. Ruberto, L. Bengtsson, and B.I. Lundqvist, Phys. Rev. B 56, 8553 (1997);
7. Y. Yourdshahyan, C. Ruberto, M. Halvarsson, L. Bengtsson, V. Langer, B.I. Lundqvist, S. Ruppi, and U. Rolander, J. Am. Ceram. Soc. 82, 1365 (1999).
8. K.W. Katahara, M.H. Manghnani, L.C. Ling, and E.S. Fischer, in High Pressure Research Applications in Geophysics, edited by M.H. Manghnani and Syun-iti Akimoto (Academic, New York, 1997), p. 351.
9. B.I. Lundqvist, A. Bogicevic, K. Carling, S.V. Dudiy, S. Gao, J. Hartford, P. Hyldgaard, N. Jacobson, D.C. Langreth, N. Lorente, S. Ovesson, B. Razaznejad, C. Ruberto, H. Rydberg, E. Schröder, S.I. Simak, G. Wahnström, and Y. Yourdshahyan, Surf. Sci. 493, 253 (2001).
10. J.F. Nye, Physical Properties of Crystals, 2nd ed. (Oxford-Clarendon, Oxford, 1985).
11. E. Ziambaras, E. Schröder, and P. Hyldgaard (unpublished).
12. H. Rydberg, N. Jacobson, P. Hyldgaard, S.I. Simak, B.I. Lundqvist, and D.C. Langreth, Surf. Sci. 532-535, 606 (2003);
13. H. Rydberg, M. Dion, N. Jacobson, E. Schröder, P. Hyldgaard, S.I. Simak, D.C. Langreth, and B.I. Lundqvist, Phys. Rev. Lett. (to be published).
14. L.B. Hansen et al., computer-code DACAPO package (v. 2.4.5), The Center for Atomic-Scale Materials Physics (CAMP), Technical University of Denmark, Lyngby, Denmark.
15. F.D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
16. F. Birch, J. Geophys. Res. 83, 1257 (1978).
17. H. Schulz and K.H. Thiemann, Solid State Commun. 32, 783 (1979).
18. A. Bauer, J. Kräußlich, L. Dressler, P. Kuschnerus, J. Wolf, K. Goetz, P. Käckell, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 57, 2647 (1998).
19. G.B. Bachelet, D.R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
20. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
21. H.J. Leamy and H. Warlimont, Phys. Status Solidi 37, 523 (1970).
22. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, New Series, Group III, Vol. 14A (Springer, Berlin, 1988).
23. S.S. Batsanov, in Effects of Explosions on Materials: Modification and Synthesis under High Pressure Shock Compression (Springer, New York, 1994).
24. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, New Series, Group III, Vol. 17C (Springer, Berlin, 1982).
25. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, New Series, Group III, Vol. 22A (Springer, Berlin, 1982).
26. K. Strössner, M. Cardona, and W.J. Choyke, Solid State Commun. 63, 113 (1987).
27. R.D. Carnaham, J. Am. Ceram. Soc. 51, 233 (1968).
28. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, New Series, Group III, Vol. 17A (Springer, Berlin, 1982).
29. H.J. McSkimin and P.J. Andreatch, J. Appl. Phys. 43, 2944 (1972).
30. A.G. Beattie and J.E. Schirber, Phys. Rev. B 1, 1548 (1970).