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A theoretical study of the<i>Pnma</i>and<i>R</i>3<i>m</i>phases of Sb<sub>2</sub>S<sub>3</sub>, Bi<sub>2</sub>S<sub>3</sub>, and Sb<sub>2</sub>Se<sub>3</sub>

Da Silva, Jonathan M. Skelton, P. Rodríguez‐Hernández, Alfonso Muñoz, M. C. Santos, D. Martínez‐García, R. Vilaplana, F. J. Manjón

Journal of Materials Chemistry C · 2022 · 11 citations · 66 references

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Abstract

We report a comparative theoretical study of the Pnma and R 3̄ m phases of Sb 2 S 3 , Bi 2 S 3 , and Sb 2 Se 3 close to ambient pressure and show that both phases of Sb 2 S 3 may coexist up to moderate applied pressures.

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