Full potential investigations of structural and electronic properties of ZrSiO4

The full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory is used to investigate the structural and electronic properties of ZrSiO4 in its low pressure phase (zircon). In this approach, the generalized gradient approximation was used for the exchange-correlation potential. We have firstly optimized the internal parameters and used them to calculate the ground state properties such as lattice constants, bulk modulus and its derivative as well as inter-atomic distances. Calculations of band structure, density of state and charge density are also performed to describe the orbital mixing and the nature of chemical bonding. Additionally, using a set of total energy versus volume obtained with the FP-LAPW, The quasi-harmonic Debye model is applied to determine the thermal properties such as temperature dependence of bulk modulus, thermal expansion coefficient, specific heats at constant volume and constant pressure. The obtained results tend to support the experimental data when available.