Half-metallic antiferromagnetism in double perovskite BiPbCrCuO6

Ke Chuan Weng; Y. K. Wang

doi:10.1063/1.4916758

Half-metallic antiferromagnetism in double perovskite BiPbCrCuO₆

Ke Chuan Weng, Y. K. Wang

Graduate Institute of Mass Communication

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The electronic structure and magnetic properties of BiPbCrCuO₆ 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 BiPbCrCuO₆ double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr⁵⁺(t₂_g¹ ) and Cu²⁺(t₂_g³ ₂_g³ e_g² e_g ) via the intermediate O^2-(2s²2p⁶)ion.

Original language	English
Article number	17D716
Journal	Journal of Applied Physics
Volume	117
Issue number	17
DOIs	https://doi.org/10.1063/1.4916758
Publication status	Published - 2015 May 7

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General Physics and Astronomy

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title = "Half-metallic antiferromagnetism in double perovskite BiPbCrCuO6",

abstract = "The electronic structure and magnetic properties of BiPbCrCuO6 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 BiPbCrCuO6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr5+(t2g1 ) and Cu2+(t2g3 2g3 eg2 eg ) via the intermediate O2-(2s22p6)ion.",

author = "Weng, {Ke Chuan} and Wang, {Y. K.}",

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AU - Weng, Ke Chuan

AU - Wang, Y. K.

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N2 - The electronic structure and magnetic properties of BiPbCrCuO6 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 BiPbCrCuO6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr5+(t2g1 ) and Cu2+(t2g3 2g3 eg2 eg ) via the intermediate O2-(2s22p6)ion.

AB - The electronic structure and magnetic properties of BiPbCrCuO6 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 BiPbCrCuO6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr5+(t2g1 ) and Cu2+(t2g3 2g3 eg2 eg ) via the intermediate O2-(2s22p6)ion.

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Half-metallic antiferromagnetism in double perovskite BiPbCrCuO₆

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