Half-Metallic Properties of the Ru2ZrSb Full-Heusler Compound: a First-Principles Study

Kervan S., Kervan N.

Journal of Superconductivity and Novel Magnetism, vol.29, no.3, pp.747-751, 2016 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 3
  • Publication Date: 2016
  • Doi Number: 10.1007/s10948-015-3336-7
  • Journal Name: Journal of Superconductivity and Novel Magnetism
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.747-751
  • Keywords: ab initio calculations, Electronic structure, Spintronics
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

A first-principles study on the electronic structure and magnetic properties of the Ru2ZrSb Heusler compound has been performed by using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. It is found that the AlCu2Mn-type structure exhibits half-metallic ferrimagnetism and is preferable energywise than the CuHg2Ti-type structure. The total spin magnetic moment is based on mainly the Ru atoms and obeys the Slater-Pauling rule. The calculated total magnetic moment of Ru2ZrSb is −1.0 μB at the equilibrium lattice constant 6.497 Å for the AlCu2Mn-type structure. The spin-down electrons are metallic, but the spin-up bands are semiconductor with a gap of 0.388 eV, and the spin-flip gap is 0.313 eV. The AlCu2Mn-type Ru2ZrSb Heusler compound keeps a 100 % of spin polarization for lattice constants ranging between 6.40 and 6.53 Å. The Curie temperature is estimated to be 322.7 K in the mean field approximation (MFA).