Theoretical study of the stability of the tetradymite-like phases of Sb${}_2$S${}_3$, Bi${}_2$S${}_3$, and Sb${}_2$Se${}_3$

E. Lora da Silva, J. M. Skelton, P. Rodríguez-Hernández +5

We report a comparative theoretical study of the \textit{Pnma} and \textit{R-3m} phases of Sb${}_2$S${}_3$, Bi${}_2$S${}_3$, and Sb${}_2$Se${}_3$ close to ambient pressure. Our enthalpy calcul…