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

Hamad, B. A.

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

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Hamad, B. A.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Hamad, B. A. (2011). The effect of defects on the electronic structure and magnetic map of the Fe(2)CrSi Heusler alloy: ab-initio calculations. European Physical Journal B, 80(1), 11-18.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-8D9F-9

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 mu (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.