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Title: Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}

The electronic structure and magnetic properties of BiPbCrCuO{sub 6} double perovskite are investigated based on first-principles density functional calculations with generalized gradient approximation (GGA) and GGA incorporated with Coulomb correlation interaction U (GGA + U). The results suggest the half-metallic (HM) and antiferromagnetic (AFM) properties of BiPbCrCuO{sub 6} double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr{sup 5+}(t{sub 2g}{sup 1}↓) and Cu{sup 2+}(t{sub 2g}{sup 3}↑t{sub 2g}{sup 3}↓e{sub g}{sup 2}↑e{sub g}↓) via the intermediate O{sup 2−}(2s{sup 2}2p{sup 6}) ion.
Authors:
 [1] ;  [2]
  1. Department of Physics, National Taiwan University, Taipei 106, Taiwan (China)
  2. Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan (China)
Publication Date:
OSTI Identifier:
22410100
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 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; ANTIFERROMAGNETISM; APPROXIMATIONS; ATOMIC FORCE MICROSCOPY; BISMUTH COMPOUNDS; CHROMIUM COMPOUNDS; CHROMIUM IONS; COPPER IONS; COPPER OXIDES; CORRELATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; LEAD COMPOUNDS; MAGNETIC PROPERTIES; PEROVSKITE