Electronic signature of the vacancy ordering in NbO (Nb3O3)

Article

关键词: PHOTOELECTRON ANGULAR-DISTRIBUTION;    BAND-STRUCTURE;    DISTRIBUTION PARAMETERS;    ELECTRICAL-PROPERTIES;    CRYSTAL-STRUCTURE;    MONOXIDES;    TITANIUM;    VANADIUM;    TIO;   

DOI  :  10.1103/PhysRevB.96.195112

来源: SCIE

【 摘 要 】

We investigated the electronic structure of the vacancy-ordered 4d-transition-metal monoxide NbO (Nb3O3) using angle-integrated soft-and hard-x-ray photoelectron spectroscopies as well as ultraviolet angle-resolved photoelectron spectroscopy. We found that density-functional-based band-structure calculations can describe the spectral features accurately provided that self-interaction effects are taken into account. In the angle-resolved spectra we were able to identify the so-called 'vacancy' band that characterizes the ordering of the vacancies. This together with the band-structure results indicate the important role of the very large inter-Nb-4d hybridization for the formation of the ordered vacancies and the high thermal stability of the ordered structure of niobium monoxide.

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