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.
@article{arxiv.1504.01793,
title = {First-principle study on bulk and (1 1 1) surface of MP (M=K and Rb) in rocksalt structure},
author = {Qiang Gao and Huan-Huan Xie and Lei Li and Gang Lei and Ke Wang and Jian-Bo Deng and Xian-Ru Hu},
journal= {arXiv preprint arXiv:1504.01793},
year = {2015}
}