Da Silva, Estelina Lora; Skelton, J. M.; Rodríguez-Hernández, P.; Muñoz, A.; Santos, M. C.; Martínez-García, D.; Vilaplana Cerda, Rosario Isabel; Manjón, Francisco-Javier(The Royal Society of Chemistry, 2022-10-20)
[EN]
We report a comparative theoretical study of the Pnma and R3m phases of Sb2S3, Bi2S3, and Sb2Se3 close to ambient pressure. Our enthalpy calculations at 0 K show that at ambient pressure the R3m (tetradymite-like) ...