Ab initio theory of valency in ytterbium compounds

Article

关键词: SELF-INTERACTION CORRECTION;    TRANSITION-METAL OXIDES;    ELECTRONIC-STRUCTURE;    YB-MONOPNICTIDES;    PHASE-TRANSITIONS;    CERIUM;    PRESSURE;    SPECTROSCOPY;    TEMPERATURE;    PNICTIDES;   

DOI  :  10.1103/PhysRevB.62.13394

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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