Ab Initio Calculations of Electronic Properties of Vanadium Oxides

Document Type

Article

Publication Date

12-1-2015

Abstract

In this comprehensive study, we have performed one-electron Kohn–Sham electronic band-structure calculations of VO2, V2O3 and V2O5 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 O2p and V3d bands. “Intermediate bands”, with narrow band widths, lying just below the higher conduction bands, are observed in V2O5. Similar calculations are performed for both metallic and insulating phases of bulk VO2 and V2O3. Unlike in the metallic phase, bands corresponding to “valence electrons” considered in the PPs are found to be fully occupied in the insulating phases.

Identifier

84948385196 (Scopus)

Publication Title

JOM

External Full Text Location

https://doi.org/10.1007/s11837-015-1625-z

e-ISSN

15431851

ISSN

10474838

First Page

3022

Last Page

3029

Issue

12

Volume

67

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