Ab-initio calculation of electronic and magnetic properties of Mn1-xCrxTe

The electronic and magnetic properties of Mn1-x Cr (x) Te of NiAs-type and zinc-blend type structures are theoretically investigated using the first-principles KKR-CPA method. It is concluded that at low concentration region of Cr, an antiferromagnetic state is the ground-state, while a ferrimagnetic state is more stable at higher concentration region of Cr in the both types of structures. In particular, a new type of half-metallic ferrimagnets is found in zinc-blend type Mn1-x Cr (x) Te. On the other hand, a nearly half-metallic behavior is observed in NiAs-type Mn1-x Cr (x) Te, where the Fermi level locates slightly above the minority spin band gap. The features of the half-metallicity of Mn1-x Cr (x) Te in zinc-blend structure are also seen in the results of the conductivity calculations using the Kubo-Greenwood formula.