First principles calculations of the ground-state properties and structural phase transformation in CdO

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 20, 2002, Pages 1-6

  Guerrero Moreno, Roberto J ^a   Takeuchi, Noboru ^a  

^a CENTRO DE CIENCIAS DE LA MATERIA CONDENSADA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038272018     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.205205     Document Type: Article

References (32)

1. A. N. Mariano and E. P. Warekois, Science 142, 672 (1963).
2. N. B. Owen, P. L. Smith, J. E. Martin, and A. J. Wright, J. Phys. Chem. Solids 24, 1519 (1996).
3. P. L. Smith and J. E. Martin, Phys. Lett. 19, 541 (1965).
4. R. J. Nelmes, M. I. McMahon, N. G. Wright, and D. R. Allan, Phys. Rev. B 48, 1314 (1993).
5. R. J. Nelmes, M. I. McMahon, N. G. Wright, and D. R. Allan, Phys. Rev. B 51, 15 723 (1995).
6. M. Cote, O. Zakharov, A. Rubio, and M. L. Cohen, Phys. Rev. B 55, 13 025 (1997).
7. R. J. Nelmes, M. I. McMahon, N. G. Wright, and D. R. Allan, Phys. Rev. Lett. 73, 1805 (1994).
8. R. G. Greene, H. Luo, and A. L. Ruoff, J. Phys. Chem. Solids 56, 521 (1995).
9. J. E. Jaffe, R. Pandey, and A. B. Kunz, Phys. Rev. B 43, 14 030 (1991).
10. J. E. Jaffe, J. A. Snyder, Z. Lin, and A. C. Hess, Phys. Rev. B 62, 1660 (2000).
11. R. K. Nair, O. Gomez Daza, A. Arias-Carbajal redigos, J. Campos, and M. T. S. Nair, Semicond. Sci. Technol. 16, 651 (2001).
12. C.-Y. Yeh, Z. W. Lu, S. Froyen, and A. Zunger, Phys. Rev. B 46, 10 086 (1992).
13. W. M. Yim and R. J. Paff, J. Appl. Phys. 45, 1456 (1974).
14. P. E. Van Camp, V. E. Van Doren, and J. T. Devreese, Phys. Rev. B 44, 9056 (1991).
15. V. A. Tyagi, A. M. Evstigneev, A. N. Krasiko, A. F. Malakhov, and V. Ya, Sov. Phys. Solid State 11, 1257 (1977).
16. P. E. Van Camp, V. E. Van Doren, and J. T. Devreese, Solid State Commun. 81, 23 (1992).
17. A. Munoz and K. Kunc, Phys. Rev. B 44, 10 372 (1991).
18. B. J. Min, C. T. Chan, and K. M. Ho, Phys. Rev. B 45, 1159 (1992).
19. H. Luo, R. G. Greene, K. Ohandehari, T. Li, and A. L. Ruoff, Phys. Rev. B 50, 16 232 (1994).
20. T. Li, H. Luo, R. G. Greene, A. L. Ruoff, S. S. Trail, and F. J. DiSalvo, Phys. Rev. Lett. 74, 5232 (1995).
21. P. Blaha, K. Schwarz, and J. Luitz, WIEN97, A Full Potential Linearized Augmened Plane Wave Package for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 1999).
22. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
23. J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
24. RKMAX determines the number of basis functions, and it is equal to (formula presented) where (formula presented) is the energy plane wave cutoff, and (formula presented) is the smallest of all atomic sphere radii.
25. S. H. Wei and A. Zunger, Phys. Rev. Lett. 56, 2391 (1986).
26. H. Xia, Q. Xia, and A. L. Ruoff, Phys. Rev. B 47, 12 925 (1993).
27. S. Limpijmnong and W. R. L. Lambrecht, Phys. Rev. B 63, 104103 (2001).
28. P. E. Van Camp, V. E. Van Doren, and J. T. Devreese, Appl. Sci. Res., Sect. B 44, 9056 (1991).
29. N. Takeuchi, Phys. Rev. B 65, 045204 (2002).
30. P. E. Van Cam, V. E. Van Doren, J. L. Martins, Phys. Rev. B 55, 775 (1997).
31. Using the smaller RKMAX=8, we obtain a transition pressure of 91 Gpa and a volume reduction of (formula presented) from 19.6 to 18.4 (formula presented) showing again that the value of the transition pressure is well converged.
32. F. P. Koffyberg, Phys. Rev. B 13, 4470 (1976).