Expansion research on half-metallic materials in double perovskites of Sr2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; And BB′ = FeTc)

Y. P. Liu, H. R. Fuh, Y. K. Wang*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

16 引文 斯高帕斯(Scopus)

摘要

Calculations with full structural optimization were conducted by generalized gradient approximation (GGA) with correlation effect correction (GGA + U) based on density functional theory. The stable structures, magnetic stable phases, and electronic structures of the double perovskites of Sr 2BB′O6 (B = Co, Cu, and Ni; B′ = Mo, W, Tc, and Re; and BB′ = FeTc) were investigated. All compounds, except for Sr2NiMoO6 and Sr2NiWO6, can be half-metallic (HM) materials in the GGA scheme; Sr2NiMoO6 and Sr2NiWO6 are ferromagnetic (FM) insulators. Sr 2FeTcO6, Sr2CoWO6, and Sr 2NiTcO6 are stable ferrimagnetic (FiM)-HM compounds in the GGA and GGA + U schemes. Given the small energy difference between their antiferromagnetic and FiM states, Sr2CoTcO6, Sr 2CuMoO6, Sr2NiMoO6, Sr 2NiWO6, and Sr2NiReO6 can coexist. The mechanisms of the HM-FiM properties can be described by d-d′ hybridization with double-exchange interaction.

原文英語
頁(從 - 到)63-68
頁數6
期刊Computational Materials Science
92
DOIs
出版狀態已發佈 - 2014 九月

ASJC Scopus subject areas

  • 電腦科學(全部)
  • 化學 (全部)
  • 材料科學(全部)
  • 材料力學
  • 物理與天文學 (全部)
  • 計算數學

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