Band structure of MgO in the GGA-PBE+U approach.

Authors: Kruglyak Yu.A., Glushkov A.V., Kruglyak N.E.

Year: 2011

Issue: 11

Pages: 210-218

Abstract

Band structure of MgO is studied in the frame of the density functional theory using GGA-PBE model with an account of the Hubbard U term. We recommend U = 7.86 eV for magnesium oxide which gives correct quantitative description of MgO band structure including forbidden gap in agreement with experimental data. Quantitative interpretation of the nature and origin of the valence and conduction bands is also obtained.

Tags: band structure; density of states; DFT; GGA; Hubbard U term; MgO; PBE

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