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• W3105537632 abstract "The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {rm NiN} $ and $ {rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized gradient approximation (GGA) as well as the GGA$ +U $ approach. The latter turned out to be crucial for a correct description of the crystal phase stability and magnetic instabilities of both compounds. While for $ {rm NiN} $ GGA calculations predict a non-magnetic ground state with the zincblende structure, GGA$ +U $ calculations result in a half-metallic ferromagnet with the rocksalt structure in line with indications from the neighboring transition-metal nitrides making $ {rm NiN} $ a possible candidate for spin-filter devices. For $ {rm Ni_2N} $ GGA calculations likewise lead to a non-magnetic behavior, which is contrasted with a ferrimagnetic ordering obtained from the GGA$ +U $ approach. This ground state results from complex three-dimensional exchange interaction via $ sigma $-type and $ pi $-type overlap of the Ni $ 3d $ orbitals with the N $ 2p $ orbitals and may explain the reported sensitivity of the magnetic ordering to details of the crystal structure. For both nitrides, experimental data are called for to confirm our predictions." @default.
• W3105537632 created "2020-11-23" @default.
• W3105537632 creator A5000642474 @default.
• W3105537632 creator A5003593589 @default.
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• W3105537632 date "2018-11-20" @default.
• W3105537632 modified "2023-09-27" @default.
• W3105537632 title "Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles" @default.
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• W3105537632 doi "https://doi.org/10.1088/2516-1075/aae7f4" @default.
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