Atomistic computer simulation studies of La1−xSrxVO3

Static computer simulation techniques have been employed for structural investigation of the La1−xSrxVO3 series. Potential parameters for V3+–O2− and V4+–O2− have been derived which reproduces the crystal structures of end members with sufficient accuracy. Variations of lattice parameters and bond distances with Sr concentration have been studied. The calculated lattice parameters decrease with increase in the Sr concentration. A structural phase transition from orthorhombic to cubic is observed at 50% Sr doping level.