The electronic and magnetic properties of the Mo doped ZnTe alloys with different configurations

Abstract

The electronic and magnetic properties of the Mo doped ZnTe alloys with five different configurations were studied by using first-principles calculations. The ground states of doped alloys with four configurations were ferromagnetic states, and only one doped alloy favored in antiferromagnetic state. All the Mo-doped Zn0.9375Mo0.0625Te alloys with five configurations were half-metallic, hence they were potentially good materials to make practical spintronic devices. The Zn0.9375Mo0.0625Te alloy with shortest atomic distance between the two doped Mo atoms (dMo–Mo) presented three obvious peaks and one very small spin-up peak near the Fermi level in total density of states and showed two isolated occupied bands and one isolated un-occupied spin-up band in band structure, which was different from the rest alloys with longer dMo–Mo. In all the Zn0.9375Mo0.0625Te alloys with five configurations, the occupied dz2 and dx2-y2 double degenerate states of the Mo atoms showed the similar feature, but the dxy, dyz, and dxz states showed different occupying feature. The Mo-doped Zn0.9375Mo0.0625Te alloys either in the ordered doped manner with one configuration or in the disordered manner with more than one configurations were ideal materials, which can also be seen from the similar total magnetic moments and atomic magnetic moments of the two Mo atoms in five alloys.