Session 2-3

Abstract

With the advent of increased computational power and sophisticated computational algorithms, computational material exploration based on density functional theory (DFT) is becoming more feasible and popular. However, since DFT is the theory at zero kelvin, predicting properties at finite temperatures non-empirically based on DFT is still challenging, which hinders an efficient exploration of functional materials that emerge at finite temperatures, such as dielectric materials. An efficient computational method that can predict crystal structures and physical properties at finite temperatures is necessary to overcome this issue. To that end, we have recently developed an efficient DFT-based scheme for optimizing crystal structures at finite temperatures and successfully reproduced the consecutive structural phase transitions and polarizations in BaTiO₃ (Fig.1, Ref. [1]). In this talk, I will explain the fundamental concepts of the developed method and demonstrate how it helps explore finite-temperature properties in solids [2,3].