The electronic, magnetic and optical properties of Cr-doped MC (M=Si, Ge and Sn): A density functional theory approach

The electronic, magnetic and optical properties of Cr-doped MC (M=Si, Ge and Sn) are investigated in the framework of density functional theory. The results of our calculations in mBJ-GGA approximation show that all of these compounds are half-metallic ferromagnets with a magnetic moment of 2 mu(beta) per supercell. We find that all of these materials have high spin-flip gaps, and they can preserve their half-metallicity up to high lattice compressions, therefore, they could be used in spintronic devices. The optical properties of pure and doped MC semiconductors such as dielectric function, absorption and reflectivity are also considered. It is found that the Cr-doped semiconductors can be used in optical devices in larger ranges of frequencies than the corresponding undoped ones. (C) 2015 Elsevier Ltd. All rights reserved.