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• W2023839953 abstract "First-principle calculations are employed to study the electronic structures and magnetic properties of XN3 (X = Na, K and Rb) compounds with DO3 structure. It is found that XN3 (X = Na, K and Rb) compounds are d0 half-metals with an integer magnetic moment of 2 μB in their ferrimagnetic ground states. It is the spin polarization of p electrons of N elements that leads to an atomic magnetic moment, ferrimagnetism and half-metallicity in XN3 (X = Na, K and Rb) compounds. The half-metallicity of XN3 (X = Na, K and Rb) compounds can be kept in a quite large hydrostatic strain and tetragonal distortion. Also, we reveal that the half-metallicity can be preserved when the Coulomb interactions are considered. In addition, the calculated electronic structures of surface show that both N(A)–N(C) and N(B)–K/Rb terminated (0 0 1) surfaces maintain the half-metallicity for KN3 and RbN3 compounds. For NaN3 compound, the N(A)–N(C) terminated (0 0 1) surface preserves the half-metallic characteristics, however, the half-metallic gap in the majority spin direction is destroyed by the N(B)–Na terminated (0 0 1) surface." @default.
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• W2023839953 date "2015-06-01" @default.
• W2023839953 modified "2023-09-27" @default.
• W2023839953 title "d0 half-metallicity of DO3-type XN3 (X=Na, K and Rb): A first-principle study" @default.
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• W2023839953 doi "https://doi.org/10.1016/j.commatsci.2015.03.037" @default.
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