Ab-initio calculations of electronic, transport and bulk properties of pyrite FeS₂

We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of cubic iron pyrite (FeS₂). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. We attained the ground state by minimizing the occupied energies with respect to the size of the basis set and the number of iterations (for a given basis set). Our calculated, indirect band gap of 0.96 eV, using a room temperature experimental lattice constant, is in excellent agreement with most accepted experimental one of 0.95 eV. Our calculated bulk modulus of 147 GPa is also in agreement with experiment. The calculated partial densities of states reproduced the experimentally observed splitting of the Fe d bands.