First-principles calculation of structural and electronic properties of pyrochlore Lu₂Sn₂O₇

A Density functional theory method within generalized gradient approximation has been performed to obtain the static lattice parameters, oxygen positional parameter, bond length and bond angle and electronic properties of ideal Lu₂Sn₂O₇ pyrochlore. The results are in excellent agreement with available experimental measurements. Density of states (DOS) of this compound was presented and analysed. We also notice the presence of the hybridization between oxygen and Lu metal. The band structure calculations show that the compound has direct band gap of 2.67 eV at the Γ point in the Brillouin zone and this indicates that the material has a semi-conducting feature.