Electronic and magnetic properties of Half Heusler alloy NiCrSi
نویسندگان
چکیده
Utilizing the Quantum Espresso Package and plane wave pseudopotential approach, electrical magnetic characteristics of Half Heusler alloy NiCrSi have been investigated.Ultrasoft pseudo-potential is used for this calculation. Through our calculation, it was revealed that a half-metallic ferromagnet in nature with bandgap 0.81eV an effective moment 2µB respectively. The origin gap mainly due to covalent band d-d system separating bonding states from anti-bonding states. Our calculation predicts larger spin at Cr site than Ni which antiparallel Si. hybridization Ni- 3d Cr-4d can open minority Ef resulting semi-conducting band.
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ژورنال
عنوان ژورنال: Himalayan journal of science and technology
سال: 2022
ISSN: ['2565-5132', '2616-0234']
DOI: https://doi.org/10.3126/hijost.v6i1.50602