Investigation of possible half-metal material on double perovskites Sr 2BBO 6 (B, B=3d transition metal) using first-principle calculations

Y. P. Liu, S. H. Chen, J. C. Tung, Y. K. Wang

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We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.

Original languageEnglish
Pages (from-to)968-973
Number of pages6
JournalSolid State Communications
Issue number11
Publication statusPublished - 2012 Jun 1



  • A. Half-metal materials
  • C. Double perovskites
  • E. First-principle calculations

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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