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Title: Ab initio calculations on magnetism induced by composite defects in magnesium oxide

The local magnetic state induced by the composite defects, composed of an oxygen vacancy and a nitrogen substituting oxygen, in magnesium oxide has been studied by using ab initio calculation based on density functional theory. The calculated results show that local magnetic moment can be induced by the composite defects around the oxygen vacancy, when the exchange split of the oxygen vacancy is enhanced either by the hybridization between the N-p and nearest neighbor O-p orbitals or by applying on-site Coulomb repulsion (U) and exchange interaction (J). We show that the magnetic state induced by the composite defect is energetically more stable than the non-magnetic state. In addition, we show that the U and J applied on the p-orbitals of N and O atoms may significantly impact the calculated magnetic state of the composite defect, resulting in magnetic state for a configuration that is non-magnetic by generalized gradient approximation.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ; ;  [5] ;  [6]
  1. Department of Physics, Tianjin Polytechnic University, Tianjin 300384 (China)
  2. (China)
  3. School of Physics, Nankai University, Tianjin 300071 (China)
  4. Department of Physics, Tsinghua University, Beijing 100084 (China)
  5. College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071 (China)
  6. Office of International Academic Exchanges, Nankai University, Tianjin 300071 (China)
Publication Date:
OSTI Identifier:
22273776
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17; Conference: 55. annual conference on magnetism and magnetic materials, Atlanta, GA (United States), 14-18 Nov 2010; 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; APPROXIMATIONS; COULOMB FIELD; DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS; MAGNESIUM OXIDES; MAGNETIC MOMENTS; MAGNETISM; NITROGEN; OXYGEN; VACANCIES