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

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Pages (from-to)63-68
Number of pages6
JournalComputational Materials Science
Volume92
DOIs
Publication statusPublished - 2014 Sep

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Keywords

  • Double perovskite structure
  • First-principle density functional theory
  • Half-metallic material

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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