Transition-metal control of electronic and magnetic properties in GeC semiconductor: spin density functional calculations

摘要

The electronic structures and magnetic properties of GeC doped with several transition metals are presented by the spin density functional theory. Transition metals are energetically favorable to substitute in Ge lattice site. Through the band structures, transition metals doping in GeC lead to a spin polarization. The main contributions to the net magnetization mainly originate from transition metal, C and Ge atoms, respectively. The magnetism produced by transition metal is occurred from the hybridization of d states of the transition metal with C-p states, called p-d exchange hybridization. (Ge, Cr)C is characterized as the semiconductor with a reduced band gap. Co, Cu and Fe doping in GeC are classified as metal. The emergence of half-metallic characteristics is in (Ge, Mn)C displaying the dilute magnetic semiconductor which can be implemented for the spintronic applications. Finally, this is the first theoretical prediction to investigate the electronic and magnetic properties of transition-metal doped GeC compound and still waits for the experimental confirmations.