Computational and experimental approach for investigation of optical properties of single-crystal MnGa2Se4

Abstract

In the presented work, we propose a systematic investigation of the electronic and optical properties of MnGa2Se4 by combining the spectroscopic ellipsometry carried out at room temperature in the spectral range of 1–4 eV and density functional theory (DFT) calculations. Ellipsometric measurements were collected at an incidence angle between 60° and 75° with a 5° step. The optical direct gap energies of MnGa2Se4 were estimated from the linear extrapolation of the absorption coefficients that were verified by band structure calculation. DFT calculation of the imaginary part ɛ shows that first critical point occurs at 2.46 eV and represents the direct optical transition at Γ point. The total magnetic moment of compound is 3.38 mB. The major contribution in total magnetic moment is due to 3 d state of Mn atoms.