Thermodynamic, structural and electronic, properties of SnO_2: By GGA and GGA + trans-blaha-modified Becke-Johnson (TB-mBJ) calculation

摘要

In this paper we have investigated the structural, electronic and thermodynamic properties of tin oxide (SnO_2) using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in the Wien2k package within the generalized gradient approximation (GGA) and GGA plus trans-blaha-modified Becke-Johnson (TB-mBJ) as the exchange correlation. From the electronic properties, SnO_2 has a direct band gap in (Γ-Γ) direction with a value of 2.86 eV. The quasi-harmonic Debye model, using a set of total energy versus volume calculations is applied to study the thermal and vibrational effects. Temperature and pressure effects on the structural parameters, such as thermal expansion, heat capacities and Debye temperature are investigated from the non-equilibrium Gibbs function.