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

Abstract

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

Citation Formats

Weng, Ke-Chuan, and Wang, Y. K., E-mail: kant@ntnu.edu.tw. Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}. United States: N. p., 2015. Web. doi:10.1063/1.4916758.
Weng, Ke-Chuan, & Wang, Y. K., E-mail: kant@ntnu.edu.tw. Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}. United States. doi:10.1063/1.4916758.
Weng, Ke-Chuan, and Wang, Y. K., E-mail: kant@ntnu.edu.tw. Thu . "Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}". United States. doi:10.1063/1.4916758.
@article{osti_22410100,
title = {Half-metallic antiferromagnetism in double perovskite BiPbCrCuO{sub 6}},
author = {Weng, Ke-Chuan and Wang, Y. K., E-mail: kant@ntnu.edu.tw},
abstractNote = {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.},
doi = {10.1063/1.4916758},
journal = {Journal of Applied Physics},
number = 17,
volume = 117,
place = {United States},
year = {Thu May 07 00:00:00 EDT 2015},
month = {Thu May 07 00:00:00 EDT 2015}
}