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First-Principles Structural Optimization of Cubic Approximant Cd6Ca

Published online by Cambridge University Press:  01 February 2011

Kazuki Nozawa and
Yasushi Ishii
Kazuki Nozawa
Affiliation:
SORST, Japan Science and Technology Agency (SORST-JST) Kawaguchi, Saitama 332–0012, JapanDepertment of Physics, Chuo University Kasuga, Tokyo 112–8551, Japan
Yasushi Ishii
Affiliation:
SORST, Japan Science and Technology Agency (SORST-JST) Kawaguchi, Saitama 332–0012, JapanDepertment of Physics, Chuo University Kasuga, Tokyo 112–8551, Japan
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Abstract

First-principles structural optimization is carried out for cubic Cd6Ca crystal with 168 atoms in a unit cell. The unit cell of Cd6Ca involves two four-layered icosahedral atomic clusters and 36 glue Cd atoms. Calculations are performed to determine energy cost owing to different orientations of the Cd tetrahedron, which is the innermost shell of the icosahedral cluster. Energetically favorable ordering of central Cd tetrahedra is such that the nearest neighboring tetrahedra is oriented in an anti-parallel fashion. As a result of the structural optimization, significant changes of atomic positions are observed in the first and second shells. The optimal nearest neighbor interatomic distance between the first and second shells is found to be close to the nearest neighbor distance of pure Cd. It is found that the pseudogap in the total density of states is enhanced as a result of the structural relaxation.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 805: Symposium LL – Quasicrystals , 2003, LL1.9
Copyright
Copyright © Materials Research Society 2004

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References

REFERENCES

1. Tsai, A.P., Guo, J. Q., Abe, E., Takakura, H., and Sato, T. J., Nature (London) 408, 537 (2000).Google Scholar
2. Guo, J. Q., Abe, E., and Tsai, A. P., Phys. Rev. B 62, R14605 (2000).Google Scholar
3. Takakura, H., Guo, J. Q., and Tsai, A.P., Philos. Mag. Lett. 81, 411 (2001).Google Scholar
4. Palenzona, A., J. Less-Common Met. 25, 367 (1971)Google Scholar
5. Tamura, R., Murao, Y., Takeuchi, S., Ichihara, M., Isobe, M., and Ueda, Y., Jpn. J. Appl. Phys. 41, L524 (2002).Google Scholar
6. Dhar, S. K., Palenzona, A., Manfrinetti, P. and Pattalwar, S. M., J. Phys. Condens. Matter 14, 517 (2002).Google Scholar
7. Kohn, W. and Sham, L. J., Phys. Rev. 140, A1133 (1965).Google Scholar
8. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).Google Scholar
9. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
10. Louie, S. G., Froyen, S., and Cohen, M. L., Phys. Rev. B 26, 1738 (1982).Google Scholar
11. Andersen, O. K., Jepsen, O., and Glötzel, D., Highlight in Condensed Matter Theory, edited by Bassani, F., Fumi, F., and Tosi, M. P. (North-Holland, New York, 1985), p. 59.Google Scholar
12. Ishii, Y., and Fujiwara, T., Phys. Rev. Lett. 87, 206408 (2001).Google Scholar
13. Gomez, C. P. and Lidin, S., Phys. Rev. B 68, 024203 (2003).Google Scholar
14. Widom, M. and Mihalkovic, M., presented at the 2003 MRS Fall Meeting, Boston, MA, 2003.Google Scholar