Half-metallic antiferromagnetic nature of La2 VTcO6 and La2 VCuO6 from ab initio calculations

Yin-Kuo Wang, P. H. Lee, G. Y. Guo

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Electronic structure calculations based on density-functional theory with the generalized gradient approximation for 406 double perovskites La 2BB′O6 have been performed using the accurate full-potential linearized augmented plane wave method. La2 VTcO 6 and La2 VCuO6 are found to be candidates of half-metallic (HM) antiferromagnets (AFM) among the 406 ordered double perovskites La2 B B O6 with all the possible B and B pairs from all the 3d, 4d, and 5d transition metals have been considered. Furthermore, the HM-AFM state in La2 VTcO6 and La2 VCuO6 survive the full lattice constant and atomic position optimizations which were carried out using the frozen-core full-potential projector-augmented wave method. In addition, the GGA+U electronic structure calculations have also been performed and the HM-AFM state still remains. Their AFM state is attributed to both the superexchange and generalized double exchange mechanisms via the B(t2g) -O (2pπ) - B′ (t2g) coupling, and the latter could also be the origin of their HM.

Original languageEnglish
Article number224418
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number22
DOIs
Publication statusPublished - 2009 Dec 17

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perovskites
Electronic structure
electronic structure
projectors
Lattice constants
Transition metals
Density functional theory
plane waves
transition metals
density functional theory
gradients
optimization
approximation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Half-metallic antiferromagnetic nature of La2 VTcO6 and La2 VCuO6 from ab initio calculations. / Wang, Yin-Kuo; Lee, P. H.; Guo, G. Y.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 22, 224418, 17.12.2009.

Research output: Contribution to journalArticle

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AB - Electronic structure calculations based on density-functional theory with the generalized gradient approximation for 406 double perovskites La 2BB′O6 have been performed using the accurate full-potential linearized augmented plane wave method. La2 VTcO 6 and La2 VCuO6 are found to be candidates of half-metallic (HM) antiferromagnets (AFM) among the 406 ordered double perovskites La2 B B′ O6 with all the possible B and B′ pairs from all the 3d, 4d, and 5d transition metals have been considered. Furthermore, the HM-AFM state in La2 VTcO6 and La2 VCuO6 survive the full lattice constant and atomic position optimizations which were carried out using the frozen-core full-potential projector-augmented wave method. In addition, the GGA+U electronic structure calculations have also been performed and the HM-AFM state still remains. Their AFM state is attributed to both the superexchange and generalized double exchange mechanisms via the B(t2g) -O (2pπ) - B′ (t2g) coupling, and the latter could also be the origin of their HM.

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