Ab initio theory of valency in ytterbium compounds

[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.

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