Magnetism and Electronic Structures of Carbon-Doped CdTe: by Modified Becke-Johnson Method Calculation

Abstract

Basis on the full potential linearized augment plane method together with the modified Becke-Johnson potential, the magnetism and electronic structures of the carbon doped CdTe are investigated. Our simulations demonstrate that carbon substituting tellurium could induce CdTe to be a half-metallic ferromagnet. Total magnetic moment for single carbon dopant is 2.00 μB. Electronic structures show the p-d hybridization-like p-p coupling play a crucial role in forming the ferromagnetism. Positive chemical pair interactions indicate carbon dopants in CdTe would form the homogenous distribution. The magnetism still keeps as the tensile force existed. The tellurium vacancy would give rise to the magnetism losing.