ACCURATE, SELF – CONSISTENT 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 magnesium selenide (MgSe) in the rock-salt crystal structure. We used 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 attain the ground state of the material. Therefore, our results possess the full physical content of DFT. With a room temperature lattice constant of 5.460Å, our calculated, indirect band gap is 2.49 eV. We present the ground state band structure and the total (DOS) and partial (pDOS) densities of states. Our results are practically in agreement with available, corresponding experimental data and with some previous, theoretical findings. We found a value of 63.1GPa for the bulk modulus, in excellent agreement with the experimentally determined 62.8 ±1.6 GPa.