Theoretical Prediction of the Robust Intrinsic Half-Metallicity in Ni2N MXene with Different Types of Surface Terminations

摘要

Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated byusing density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2,and Ni2NO2 are intrinsic half-metals, while other structures haveantiferromagnetic ground states. The half-metallicity of Ni2NT2 (T = F, OH, andO) does not depend on the type of surface terminations and should be morerealizable in experiments. The energy differences between the ferromagnetic andantiferromagnetic configurations of Ni2NT2 are several hundreds of meV perprimitive cell. The Curie temperature should be above room temperature from thepoint of view of mean field approximation.