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 followed the BZW-EF method to reach the ground state of the maerials, verifiable, without using over-complete basis sets. For a room temperature lattice constant, our calculated, indirect band gap, from Γ to X, is 0.86 eV. We discuss the total and partial densities of states, electron and hole effective masses, and the bulk modulus.