A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides

Abstract

We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh${}_2$S${}_3$, Rh${}_3$S${}_4$, and Rh${}_{17}$S${}_{15}$. Only the first of these materials of interest for catalysis had been studied previously within this approach. We find that Rh${}_{17}$S${}_{15}$ crystallizes in a {\em Pm}\={3}{\em m} centrosymmetric structure, as believed experimentally but never confirmed. We show band structures and densities of states for these compounds. Finally, we also investigated the ground state structure of solid sulfur ($\alpha$-S), one of the few elements that represents a challenge for full first-principles calculations due to its demanding 128-atom unit cell and dispersion interactionis between S${}_8$ units.

Submitted

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Cited by in corpus (4)

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