Ab-initio Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

We report comprehensive results from density functional theory (DFT) calculations of electronic, transport, and bulk properties of rock-salt magnesium selenide (MgSe). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. We performed a generalized minimization of the energy using successive, self-consistent calculations with augmented basis sets. We verifiably attained the ground state of the material. Therefore, our results possess the full physical content of DFT. Our calculated, indirect bandgap is 2.49 eV for a room temperature lattice constant of 5.460Å. We present the ground-state band structure and the total and partial densities of states, DOS and PDOS, respectively. Electron and hole effective masses were calculated for the material. Results are discussed and shown to be in reasonable agreement with available experimental data. Our calculated bulk modulus of 63.1 GPa is in excellent agreement with the experimental value of 62.8 ± 1.6 GPa. Our predicted equilibrium lattice constant, at zero temperature, is 5.424Å with a corresponding indirect bandgap of 2.51 eV.