FIRST-PRINCIPLES INVESTIGATION OF SnO2 AT HIGH PRESSURE

摘要: The ground state properties and the structural phase transformation of tin dioxide (SnO2) have been investigated using first principle full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We used local approximation (LDA) generalized gradient (GGA), which are based on exchange-correlation energy optimization, to optimize internal parameters by relaxing atomic positions in force directions calculate total energy. For band structure calculations, we utilized both Engel-Vosko's (EVGGA), optimizes potential, also GGA. From obtained structures, electron (hole) valance conduction effective masses deduced. compressed volumes SnO2 is shown undergo two transitions with increasing pressure from rutile- CaCl2-type at 12.4 GPa a cubic phase, space group 22.1 GPa. calculated allowed us investigate several properties, particular, equilibrium lattice constants, bulk modulus, cohesive energy, interatomic distances angles between different bonds. In addition, discuss bonding parameter term charge density, show localization around anion side.