First principles study of magnetic and electronic properties of A2BB′O6 (A = Ba, Sr) (BB′ = FeRe, MnMo, and MnRe) double perovskites

Shabir Ali, Wilayat Khan, G. Murtaza, M. Yaseen, Shahid M. Ramay, Asif Mahmood

Research output: Contribution to journalJournal articlepeer-review

7 Scopus citations

Abstract

Full-potential linearized augmented plane wave (FP-LAPW) method is applied to calculate the structural, electronic and magnetic properties of A2BB′O6 (A = Ba, Sr) and (BB′ = FeRe, MnMo, and MnRe). The structural properties in cubic phase are studied at optimized volume. Electronic band structures are calculated by using the most efficient modified generalized gradient approximation for both spin-channels. This revealed that these materials have metallic behavior while some revealed half metallic behavior in generalized gradient approximation plus Hubbard parameter (GGA+U). Spin orbit (SO) coupling effects added to GGA+U reveal that all the compounds have semiconducting nature in both spin channels. Density of states shows that valence band has the majority O-2p state character while conduction band is dominated by the Fe/Re, Mn/Mo, and Mn/re-d state. The evaluated magnetic moment shows the utility of these compounds for the spintronics applications of these compounds.

Original languageEnglish
Pages (from-to)113-123
Number of pages11
JournalJournal of Magnetism and Magnetic Materials
Volume441
DOIs
StatePublished - 1 Nov 2017
Externally publishedYes

Keywords

  • GGA+U+SO
  • Magnetic moments
  • Oxide double perovskites

Fingerprint

Dive into the research topics of 'First principles study of magnetic and electronic properties of A2BB′O6 (A = Ba, Sr) (BB′ = FeRe, MnMo, and MnRe) double perovskites'. Together they form a unique fingerprint.

Cite this