Spintronic properties of the Ti2CoB Heusler compound by density functional theory

Kervan S., Kervan N.

Solid State Communications, vol.151, no.17, pp.1162-1164, 2011 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 151 Issue: 17
  • Publication Date: 2011
  • Doi Number: 10.1016/j.ssc.2011.05.008
  • Journal Name: Solid State Communications
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1162-1164
  • Keywords: A. Magnetically ordered materials, D. Electronic band structure
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

The electronic structure and magnetic properties of the Ti2CoB Heusler compound with a high-ordered CuHg2Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti2CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μB at the equilibrium lattice constant, a=5.74 . The Ti2CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 . © 2011 Elsevier Ltd. All rights reserved.