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- W2955322425 abstract "Abstract Searching for new Heusler alloys with novel electronic and magnetic properties is a recent topic of interest to researchers. Using density functional theory based calculations, we study the effect of the replacement of Ga by Al at the A-site of A 2 BC -type alloy, Ga2MnNi. By analyzing the magnetic properties of the Ga 2 - x Al x MnNi system (with values of x between 0 and 2), we find that in Al2MnNi alloy, the Mn atom possesses a substantially lower value of moment compared to Ga2MnNi. To understand this unusual result, atom-derived spin-polarized densities of states (DOS) for the Ga 2 - x Al x MnNi system have been calculated. Analysis of Bader charge and difference charge density distribution has been found to corroborate with the DOS results. Further, we find that Al2MnNi alloy has a relatively large DOS, rather close to and below the Fermi level. Hence, electronic properties of a system with partial substitution of Ni by Co at the C-site of Al2MnNi have been probed. Combined results of calculations of Bloch spectral functions and density of states of this material suggest a large DOS almost at the Fermi level." @default.
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- W2955322425 date "2019-11-01" @default.
- W2955322425 modified "2023-09-25" @default.
- W2955322425 title "Unusual magnetic and electronic properties of Al-substituted Ga2MnNi: An ab initio study" @default.
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- W2955322425 doi "https://doi.org/10.1016/j.jmmm.2019.165521" @default.
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