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.
【 授权许可】
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