Accurate Modeling of the Cubic and Antiferrodistortive Phases of SrTiO3 with Screened Hybrid Density Functional Theory

Fadwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero +1

We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined…