Ab-Initio Computations of Electronic and Related Properties of Hexagonal ZrS₂

We have performed ab-initio, self-consistent calculations of electronic, transport, and bulk properties of hexagonal ZrS₂. 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, without employing over-complete basis sets. The bulk h-ZrS₂ is in the hexagonal structure with the space group Pm1 and Pearson symbol hP3 (#164). Calculations are performed for a room temperature lattice constant of a = 3.69 Å and c = 6.04 Å. We discuss the band gap, the total and partial densities of states, electron and hole effective masses, and the bulk modulus.