skip to main content

Title: Study of structural and electronic properties of Mn{sub 3}O{sub 4}

Using density functional theory calculations we have examined the structural and electronic properties of magnetic spinel Mn{sub 3}O{sub 4}. We have optimized the structure (both volume and c/a ratio) within GGA. Then Coulomb correlations are included in the calculations to study the electronic properties. We observe that both the band gap and magnetic moment increase with the increase in Coulomb correlation due to the increased Jahn-Teller splitting and localization of the single e{sub g} electron of Mn{sup 3+}.
Authors:
; ;  [1]
  1. Department of Physics, I. I. T Roorkee, Roorkee - 247667, Uttarakhand (India)
Publication Date:
OSTI Identifier:
22269252
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONS; JAHN-TELLER EFFECT; MAGNETIC MOMENTS; MANGANESE IONS; MANGANESE OXIDES; SPINELS