Perovskite ThTaN3: a Large Thermopower Topological Crystalline Insulator

Myung-Chul Jung, K. -W. Lee, W. E. Pickett

ThTaN${}_3$, a rare cubic perovskite nitride semiconductor, has been studied using {\it ab initio} methods. Spin-orbit coupling (SOC) results in band inversion and a band gap of 150…