Density functional theory study of tin and titanium dioxides: Structural and mechanical properties in the tetragonal rutile phase

Abstract

Structural and mechanical properties in rutile (tetragonal) phases of SnO 2 and TiO 2 are investigated by performing first-principle density functional theory (DFT) calculations. Generalized Gradient Approximation (GGA) potentials of electronic exchange and correlation part parameterized by Perdew-Burke-Ernzerhof (PBE) are used. Second order elastic stiffness constants, bulk modulus, first-derivative of bulk modulus, and pressure behavior of these mechanical properties are studied up to pressure of 10 GPa. Structural properties and elastic constants of SnO 2 and TiO 2 calculated in this study are compatible with experimental and other available theoretical studies. Electronic band gap energies of these semiconductors are also calculated. As expected, the calculated values by standard DFT calculations are underestimated in comparison to experimental values. © 2014 Elsevier Ltd. All rights reserved.