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

Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4916758· OSTI ID:22410100

Weng, Ke-Chuan ^[1]

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1. Department of Physics, National Taiwan University, Taipei 106, Taiwan (China)

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.

• OSTI ID: 22410100
• Journal Information: Journal of Applied Physics, Vol. 117, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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