First-principles predictions on structural, electronic, magnetic and elastic properties of Mn2IrAl Heusler alloy


Ozdemir E. G. , MERDAN Z.

Materials Research Express, vol.6, no.3, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 3
  • Publication Date: 2019
  • Doi Number: 10.1088/2053-1591/aaf2ef
  • Journal Name: Materials Research Express
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Keywords: elastic property, spintronic, ferromagnet, DFT, ab-initio calculations, GENERALIZED GRADIENT APPROXIMATION, HALF-METALLIC FERROMAGNETISM, BAND-STRUCTURE, 1ST PRINCIPLES, CR, MN, SPINTRONICS, EXCHANGE, FILMS, FE
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

© 2018 IOP Publishing Ltd.The half-metallic and elastic properties of Mn2IrAl full-Heusler compound was investigated using WIEN2k code. The ferromagnetic (FM) states were compared non-magnetic (NM) states in Hg2CuTi and Cu2MnAl structures for determined which phase was the most stable. The FM phase in Hg2CuTi structure was observed more stable energetically. The computed results showed that the spin-up (majority) electrons of Mn2IrAl compound had metallic feature while spin-down (minority) electrons had semiconduction behavior with an energy gap of 0.43 eV. According to calculated Cij elastic constants, Mn2IrAl compound was elastically stable as it provides stability conditions and it was a ductile material. Finally, Mn2IrAl compound was found true half-metallic ferromagnet within 2 μ B/f.u.