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

TL;DR

This study uses first-principle calculations to analyze the electronic and magnetic properties of bulk and (111) surfaces of MP (M=K, Rb) in rocksalt structure, revealing their half-metallic ferromagnetic nature and surface stability.

Contribution

It provides the first detailed theoretical investigation of the electronic and magnetic properties of MP (M=K, Rb) in rocksalt structure, including surface properties.

Findings

MP compounds are half-metallic ferromagnets with large band gaps.

(111) surfaces retain bulk half-metallicity.

Bulk and surface stabilities are confirmed.

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.