Electronic structure of magnetic semiconductors Cd1 − x Mn x GeAs2 and Cu1 − x Mn x GaTe2

The band structures of pure semiconductors CdGeAs2 and CuGaTe2, as well as magnetic semiconductors Cd1 − x Mn x GeAs2 and Cu1 − x Mn x GaTe2 (x = 0.0625), have been calculated by the density functional theory method. In both compounds, the Mn3d orbitals form a narrow band near the Fermi level. In the case of Cd1 − x Mn x GeAs2, the Mn3d orbitals are slightly involved in chemical bonding. In the case of Cu1 − x Mn x GaTe2, the same orbitals are considerably involved in chemical bonding. The relationship of these results with the properties of the compounds and ferromagnetism models is discussed.