Theoretical calculations on half-metallic results properties of FeZrX (X = P, As, Sb and Bi) half-Heusler compounds: Density functional theory


Ozdemir E. G. , MERDAN Z.

Materials Research Express, vol.6, no.8, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 8
  • Publication Date: 2019
  • Doi Number: 10.1088/2053-1591/ab19fb
  • Journal Name: Materials Research Express
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: half-metal, Wien2k, ferromagnet, first principles calculations, DFT, GENERALIZED GRADIENT APPROXIMATION, ELECTRONIC-STRUCTURE, MAGNETIC-PROPERTIES, ELASTIC PROPERTIES, PHASE, FE, GE, 1ST-PRINCIPLES, EXCHANGE, SN
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

© 2019 IOP Publishing Ltd.The theoretical calculations on structural, half-metallic and elastic properties of FeZrX (X = P, As, Sb and Bi) half-Heusler compounds were investigated using WIEN2k code. In all compounds, the ferromagnetic (FM) phases in Type II structure are more stable energetically than non-magnetic (NM) phases. The spin-up electrons of all half-Heusler compounds have semiconducting nature with energy gaps while spin-down electrons have metallic behavior. FeZrM (M = III, IV and VI A group elements) compounds have also been investigated, but these compounds have metallic properties, whereas FeZrP, FeZrAs, FeZrSb and FeZrBi compounds have half-metal nature. According to calculated Cij elastic constants, FeZrX (X = P, As, Sb and Bi) half-Heusler compounds are elastically stable and these compounds are ductile materials. Finally, FeZrX (X = P, As, Sb and Bi) half-Heusler compounds were obtained true half-metal ferromagnetic materials (HMF) within 1.00 μ B/f.u.