First principle research of possible HM-AFM in double perovskites A 2MoOsO6 and A2TcReO6 (A = Si, Ge, Sn, and Pb) with group IVA elements set on the A-site position

Huei Ru Fuh, Yun Ping Liu, Yin Kuo Wang

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We calculated electronic structures of double perovskite structures of A2MoOsO6 and A2TcReO6 (A = Si, Ge, Sn, and Pb) based on the density functional theory which was carried out with a full structural optimization using generalized gradient approximation and taking into account the correlation effect (GGA + U). In GGA calculation, Pb 2TcReO6 shows a half-metallic antiferromagnet (HM-AFM) characteristic, whereas Sn2MoOsO6, Pb 2MoOsO6, and Sn2TcReO6 are nearly HM-AFMs. With GGA + U calculation, Sn2MoOsO6 and Pb 2MoOsO6 become stable HM-AFM, but Sn2TcReO 6 and Pb2TcReO6 changes HM-AFM into an antiferromagnetic insulator. The p-d hybridization between B(B′) d-Op and double exchange interaction is the mean reason to result in the half-metallic and compensated ferrimagnetic phase.

Original languageEnglish
Pages (from-to)94-98
Number of pages5
JournalSolid State Sciences
Volume19
DOIs
Publication statusPublished - 2013 Mar 25

Keywords

  • Double perovskites
  • First principle
  • Half-metallic antiferromagnet

ASJC Scopus subject areas

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

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