The effect of defects on the electronic structure and magnetic map of the Fe2CrSi Heusler alloy: ab-initio calculations
Department of Physics, University of Jordan, Amman 11942, Jordan and Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, 01187 Dresden, Germany
Corresponding author: a email@example.com
Revised: 22 December 2010
Published online: 9 March 2011
Density functional theory (DFT) calculations are performed using the full-potential linearized augmented plane wave (FP-LAPW) and generalized gradient approximation (GGA) to study the electronic and magnetic properties of perfect and defected Fe2CrSi Heusler alloy. The perfect structure was found to be a half-metallic ferromagnet with a total magnetic moment of 2 μB and a band gap 0.6 eV. The Fermi level is found to be in the middle of this gap, which is promising for fabricating tunneling magnetoresistance (TMR) devices. Among the studied defected structures FeSi and CrSi antisite defects as well as Fe-Si and Cr-Si defects destroyed the half metallicity. However the remaining antisite, swap and vacancy defects retained the half metallicity with band gaps lower than the perfect case.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011