Structural, electronic, magnetic and optical properties of Ni and Cd based full-Heusler alloys using first principle calculation
Semester: third
Session: 2019-2020
Pages:
Publication: N/A
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The electronic, magnetic and optical properties of Ni and Cd based full-Heusler alloys, Ni2NbSi, Ni2ZrGe, Cd2MnAs and Cd2MnSb, are studied using the spin polarized full-potential linearized augmented plane wave (FP-LAPW) method based on Density Functional Theory (DFT). The exchange correlation potential PBE-GGA approach, as implemented in the WIEN2k code, is used to investigate band structure, density of states, and optical spectra for these Heusler compounds. The optimized lattice parameters were estimated to be 5.93 Å, 6.13 Å, 6.90 Å and 7.15 Å for Ni2NbSi, Ni2ZrGe, Cd2MnAs and Cd2MnSb respectively. Our study reveals that the alloys are metallic in nature since both the spin up and spin down states are conducting. The optical performance of the compounds is determined by analyzing real and imaginary dielectric function components, optical absorption, reflectivity and refractivity spectra.