First principles DFT calculations of structural, electronic and optical properties of MnSn2 compound

The structural, electronic and optical properties of tetragonal crystalline phase of MnSn2 have been stud- ied using the full potential linearized augmented plane wave (FP-LAPW) method. In this research work, we used the Generalized Gradient Approximation (GGA) for the exchange correlation (XC) potential. The optimization of the total energy as a function of volume, of MnSn2 compound, allows us to deter- mine the equilibrium structural parameters: the equilibrium energy, the Bulk modulus, the equilibrium volume and its pressure derivative. Furthermore, the density of states "DOS" revealed that near the Fermi level, the Mn-3d states dominate whereas the Sn-5p and Sn-5s states have only a negligible contribution. The band structure showed an overlap between conduction and valence bands, which confirms the metallic character of this compound. The optical properties such as the dielectric function and the absorption coefficient have been also cal- culated and discussed in parallel polarization of electric field (E//x) in the energy range 0-14 eV. (C) 2020 Elsevier Ltd. All rights reserved.