期刊
PHYSICAL REVIEW B
卷 62, 期 20, 页码 13394-13399出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.62.13394
关键词
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The electronic structure of 26 Yb compounds is calculated with the ab initio self-interaction-corrected local-spin-density approximation. In this approach f electrons can be described as either localized or delocalized. Hence a divalent Yb ion is represented with a completely localized f(14) shell, while a trivalent Yb ion is represented with a localized f(13) shell with the remaining 14th f electron giving rise to a very narrow f resonance, which straddles the Fermi energy. The systems studied comprise the Yb monopnictides and monochalcogenides as well as a series of intermetallic compounds. Experimental equilibrium volumes are well reproduced. The results provide quantitative support to the experimental classification of Yb compounds in terms of effective valencies.
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