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- Title
Ab Initio Calculations of Electronic Properties of Vanadium Oxides.
- Authors
Lamsal, Chiranjivi; Ravindra, N.
- Abstract
In this comprehensive study, we have performed one-electron Kohn-Sham electronic band-structure calculations of VO, VO and VO in both metallic and insulating phases, implementing a full ab initio simulation package based on Density Functional Theory, Plane Waves and Pseudopotentials (PPs). Electronic band structures are found to be influenced by crystal structure, crystal field splitting and strong hybridization between O p and V d bands. 'Intermediate bands', with narrow band widths, lying just below the higher conduction bands, are observed in VO. Similar calculations are performed for both metallic and insulating phases of bulk VO and VO. Unlike in the metallic phase, bands corresponding to 'valence electrons' considered in the PPs are found to be fully occupied in the insulating phases.
- Subjects
ELECTRIC properties of vanadium oxide; ELECTRONIC band structure; TRANSITION metals; OXYGEN compounds; DENSITY functional theory
- Publication
JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2015, Vol 67, Issue 12, p3022
- ISSN
1047-4838
- Publication type
Article
- DOI
10.1007/s11837-015-1625-z