Half-metallic properties of Ti2FeSi full-Heusler compound

Kervan N., Kervan S.

Journal of Physics and Chemistry of Solids, vol.72, no.11, pp.1358-1361, 2011 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 72 Issue: 11
  • Publication Date: 2011
  • Doi Number: 10.1016/j.jpcs.2011.08.017
  • Journal Name: Journal of Physics and Chemistry of Solids
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1358-1361
  • Keywords: A. Magnetic materials, C. Ab initio calculations, D. Electronic structure
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

In this study, the electronic structure and magnetic properties of novel half-metallic Ti2FeSi full-Heusler compound with CuHg 2Ti-type structure were examined by density functional theory (DFT) calculations. The electronic band structures and density of states of the Ti2FeSi compound show the spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.45 eV, and the spin-flip gap is of 0.43 eV. Fe atom shows only a small magnetic moment and its magnetic moment is antiparallel to that of Ti atoms, which is indicative of ferrimagnetism in Ti2FeSi compound. The Ti2FeSi Heusler compound has a magnetic moment of 2 μB at the equilibrium lattice constant a=5.997 Å. © 2011 Elsevier Ltd. All rights reserved.