Self-consistent relativistic band structures of Sr and Yb under normal and high pressure
書誌事項
- 公開日
- 1987-02
- DOI
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- 10.1088/0305-4608/17/2/008
- 公開者
- IOP Publishing
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説明
The self-consistent symmetrised relativistic APW method is employed to calculate the band structures of Sr and Yb at normal and high pressure. The self-consistent crystal potential is constructed on the basis of the local density approximation. For 4f electrons of Yb, however, this potential does not work well. Therefore, the correlation potential is determined for them separately so as to reproduce the position of the 4f electrons expected from XPS. The results of the calculations seem to be good in Sr. The behaviour of the observed electrical resistivity under high pressure is well explained by the characteristic change in the calculated band structures. In the case of Yb, the calculated band structure at normal pressure predicts the hole-like Fermi surface around (110) and (111) directions in accord with experiment. Furthermore, the present results under pressure predict the metal-semiconductor transition in good correspondence with experiments. This picture of a 4f-localised-itinerant transition is suggested for Yb in the FCC-BCC phase transition.
収録刊行物
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- Journal of Physics F: Metal Physics
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Journal of Physics F: Metal Physics 17 (2), 383-396, 1987-02
IOP Publishing
