The effect of defects on the electronic structure and magnetic map of the Fe 2 CrSi Heusler alloy: ab-initio calculations

B. A. Hamad ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2011, vol. 80, issue 1, 11-18

Abstract: 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 Fe 2 CrSi Heusler alloy. The perfect structure was found to be a half-metallic ferromagnet with a total magnetic moment of 2 μ B 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 Fe Si and Cr Si 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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Date: 2011
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DOI: 10.1140/epjb/e2011-10605-5

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