FIRST-PRINCIPLES INVESTIGATION OF SnO2 AT HIGH PRESSURE

Abstract

The ground state properties and the structural phase transformation of tin dioxide ( SnO 2) have been investigated using first principle full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We used local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange-correlation energy optimization, to optimize the internal parameters by relaxing the atomic positions in the force directions and to calculate the total energy. For band structure calculations, we utilized both the Engel-Vosko's generalized gradient approximation (EVGGA), which optimizes the exchange-correlation potential, and also GGA. From the obtained band structures, the electron (hole) valance and conduction effective masses are deduced. For compressed volumes SnO 2 is shown to undergo two structural phase transitions with increasing pressure from the rutile- to the CaCl 2-type phase at 12.4 GPa and to a cubic phase, space group [Formula: see text] at 22.1 GPa. The calculated total energy allowed us to investigate several structural properties, in particular, the equilibrium lattice constants, bulk modulus, cohesive energy, interatomic distances and the angles between different atomic bonds. In addition, we discuss the bonding parameter in term of charge density, which show the localization of charge around the anion side.