Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)

Y. P. Liu, H. R. Fuh, Z. R. Xiao, Yin-Kuo Wang

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown

Original languageEnglish
Pages (from-to)289-294
Number of pages6
JournalJournal of Alloys and Compounds
Volume586
DOIs
Publication statusPublished - 2014 Jan 1

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Structural optimization
Exchange interactions
Density functional theory
Energy gap

Keywords

  • Double perovskite structure
  • First-principle density functional Theory
  • Half-metallic materials

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf). / Liu, Y. P.; Fuh, H. R.; Xiao, Z. R.; Wang, Yin-Kuo.

In: Journal of Alloys and Compounds, Vol. 586, 01.01.2014, p. 289-294.

Research output: Contribution to journalArticle

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AU - Wang, Yin-Kuo

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AB - In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown

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