Abstract:Utilizing the Quantum Espresso Package and the plane wave pseudopotential approach, the electrical and magnetic characteristics of the Half Heusler alloy NiCrSi have been investigated.Ultrasoft pseudo-potential is used for this calculation. Through our calculation, it was revealed that NiCrSi is a half-metallic ferromagnet in nature with a bandgap of 0.81eV and an effective moment of 2µB respectively. The origin of the gap is mainly due to the covalent band gap and d-d band gap in the system separating bonding… Show more
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