Relative stability and phase transitions under pressure of SrTiO3: ab initio FP-LAPW within GGA-PBEsol plus TB-mBJ calculations

In this paper, we report a density functional study of the structural, electronic and pressure-induced solid-solid phase transitions of SrTiO3. These first-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) developed by Perdew-Burke-Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are used to analyze the relative stability and phase transitions under pressure of SrTiO3. Calculations were done for the cubic (Pm-3m), tetragonal (I4/mcm, P4/mbm, P4mm) and orthorhombic (Cmcm, Pnma) structures where we found that the tetragonal I4/mcm phase is the most stable structure compared to the other structures at T = 0 K and P = 0 GPa. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.