Materials Chemistry and Physics, Vol.163, 460-469, 2015
First-principle study on bulk and (111) surface of MP (M = K and Rb) in rocksalt structure
The electronic and magnetic properties of bulk and (1 1 1) surfaces for MP (M = K and 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 (1 1 1) 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. The results show that those bulk compounds are more stable in the rocksalt structure than in the tetragonal structure. In addition, the K- and Rb-terminated surfaces are more stable than their P-terminated surfaces. (C) 2015 Elsevier B.V. All rights reserved.