First-principles studies on orientational ordering of atomic clusters in Cd6Ca

Philosophical Magazine

Volumn 86, Issue 3-5, 2006, Pages 615-620

  Nozawa, K ^a   Ishii, Y ^a  

^a CHUO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL RELAXATION; CRYSTAL STRUCTURE; STRUCTURAL OPTIMIZATION;

ATOMIC CLUSTERS; CUBIC APPROXIMANTS; INTERATOMIC DISTANCES; ORIENTATIONAL ORDERING;

BINARY ALLOYS;

EID: 31444433054     PISSN: 14786435     EISSN: 14606992     Source Type: Journal    
DOI: 10.1080/14786430500255955     Document Type: Conference Paper

References (17)

1. J.Q. Guo, E. Abe and A.P. Tsai, Phys. Rev. B62 R14605 (2000).
2. A.P. Tsai, J.Q. Guo, E. Abe, et al., Nature (London) 408 538 (2000).
3. R. Tamura, Y. Murao, S. Takeuchi, et al., Jpn. J. Appl. Phys. 41 L524 (2002).
4. R. Tamura, K. Edagawa, C. Aoki, et al., Phys. Rev. B68 174105 (2003).
5. T. Watanuki (to be published).
6. A. Palenzona, J. Less-Common Met. 25 367 (1971).
7. H. Takakura, J.Q. Guo and A.P. Tsai, Phil. Mag. Lett. 81 411 (2001).
8. C.P. Gómez and S. Lidin, Phys. Rev. B68 024203 (2003).
9. K. Nozawa and Y. Ishii, MRS Symp. Proc. 805 47 (2004).
10. K. Nozawa and Y. Ishii (in preparation for publication).
11. M. Widom and M. Mihalkovič, MRS Symp. Proc. 805 53 (2004).
12. W. Kohn and L.J. Sham, Phys. Rev. 140 A1133 (1965).
13. J.P. Perdew and A. Zunger, Phys. Rev. B23 5048 (1981).
14. N. Troullier and J.L. Martins, Phys. Rev. B43 1993 (1991).
15. S.G. Louie, S. Froyen and M.L. Cohen, Phys. Rev. B26 1738 (1982).
16. M.C. Payne, M.P. Teter, D.C. Allan, et al., Rev. Mod. Phys. 64 1045 (1992).
17. The energy of the remaining one state, the degeneracy of which is one, is higher than the stable two states by about 30meV.