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arXiv · 1504.01793

First-principle study on bulk and (1 1 1) surface of MP (M=K and Rb) in rocksalt structure

Qiang Gao·Huan-Huan Xie·Lei Li·Gang Lei·Ke Wang·Jian-Bo Deng·Xian-Ru Hu
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Abstract

The electronic and magnetic properties of bulk and (1 1 1) surfaces for MP (M=K ans Rb) in rocksalt structure have been investigated by employing first-principle calculations. The results reveal that the compounds are half-metallic ferromagnets at the equilibrium lattice constants with large half-metallic band gaps of 0.46 and 0.74 eV. The (111) surfaces of KP and RbP keep their bulk half-metallic property. We study the stabilities of the bulk compounds and their (1 1 1) surfaces as well.

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Qiang Gao, Huan-Huan Xie, Lei Li, Gang Lei, Ke Wang, Jian-Bo Deng, Xian-Ru Hu. 2015-04-08. First-principle study on bulk and (1 1 1) surface of MP (M=K and Rb) in rocksalt structure. https://doi.org/10.1016/j.matchemphys.2015.07.066

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