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• W2789561094 abstract "Using a real-space implementation of pseudopotentials within the density-functional theory, we show that the magnetization of a ${mathrm{Co}}_{3}mathrm{N}$ cluster with a recently discovered atomic structure is significantly affected by nitrogen dopants. In a ${mathrm{Co}}_{3}mathrm{N}$ cluster with the hexagonal $P{6}_{3}/mmc$ structure, N dopants promote spin polarization for the Co-$3d$ electrons and the dopants themselves make additional contributions to net magnetic moment. These two factors enhance the total magnetic moment of a hexagonal ${mathrm{Co}}_{3}mathrm{N}$ cluster, which can be as strong as bulk iron. In contrast, N dopants in a ${mathrm{Co}}_{3}mathrm{N}$ cluster with the rhombohedral $Roverline{3}c$ structure degrade magnetic moment and the dopants are magnetically ``inert,'' which results in lower total magnetic moments in rhombohedral ${mathrm{Co}}_{3}mathrm{N}$ clusters. These changes in magnetic moment originate from differences in the orbital hybridization between the Co-$3d$ and N-$2p$ states. We also examine how the magnetization of a ${mathrm{Co}}_{3}mathrm{N}$ cluster depends on a N content. We find that the total magnetic moment of a hexagonal ${mathrm{Co}}_{3}{mathrm{N}}_{1+x}$ cluster with $ensuremath{-}0.15ensuremath{le}xensuremath{le}0.15$ is tunable and can be enhanced further by controlling the amount of nitrogen dopants." @default.
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• W2789561094 date "2018-02-06" @default.
• W2789561094 modified "2023-10-10" @default.
• W2789561094 title "Influence of nitrogen dopants on the magnetization of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant=normal>N</mml:mi></mml:mrow></mml:math> clusters" @default.
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• W2789561094 doi "https://doi.org/10.1103/physrevmaterials.2.024401" @default.
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