Ab-Initio Computations of Electronic and Related Properties of Cubic Magnesium Silicide (Mg₂Si)

We have performed ab-initio, self-consistent calculations of electronic, transport, and bulk properties of cubic magnesium silicide (Mg₂Si). Our computations employed the local density approximation (LDA) potential of Ceperley and Alder and the linear combination of atomic orbital (LCAO) formalism. We performed a generalized minimization of the energy using successive, self-consistent calculations with augmented basis sets to reach the ground state of the material, y, without employing over-complete basis sets. For a room temperature lattice constant of 6.338 Å, our calculated, indirect band gap, from Γ to X, is 0.896 eV. We discuss the total and partial densities of states, electron and hole effective masses, and the bulk modulus. Our calculated bulk modulus of 58.58 GPa is in excellent agreement with experimental value of 57.3 ± 2 GPa. Our predicted equilibrium lattice constant and band gap, at zero temperature, are 6.218 Å and 0.965 eV.