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2021-02-16

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cc-by (c) Ibáñez i Insa, Jordi et al., 2021
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/175325

Structural and high-pressure properties of rheniite (ReS2) and (Re,Mo)S2

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Recurs relacionat

https://doi.org/10.3390/min11020207

Resum

Rhenium disulfide (ReS2), known in nature as the mineral rheniite, is a very interesting compound owing to its remarkable fundamental properties and great potential to develop novel device applications. Here we perform density functional theory (DFT) calculations to investigate the structural properties and compression behavior of this compound and also of the (Re,Mo)S2 solid solution as a function of Re/Mo content. Our theoretical analysis is complemented with high-pressure X-ray diffraction (XRD) measurements, which have allowed us to reevaluate the phase transition pressure and equation of state of 1T-ReS2. We have observed the 1T-to-1T' phase transition at pressures as low as ~2 GPa, and we have obtained an experimental bulk modulus, B0, equal to 46(2) GPa. This value is in good agreement with PBE+D3 calculations, thus confirming the ability of this functional to model the compression behavior of layered transition metal dichalcogenides, provided that van der Waals corrections are taken into account. Our experimental data and analysis confirm the important role played by van der Waals effects in the high-pressure properties of 1T-ReS2.

Matèries

Molibdè, Teoria del funcional de densitat

Matèries (anglès)

Molybdenum, Density functionals

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Articles publicats en revistes (Física Aplicada)

Citació

IBÁÑEZ I INSA, Jordi, et al. Structural and high-pressure properties of rheniite (ReS2) and (Re,Mo)S2. Minerals. 2021. Vol. 11, núm. 2. ISSN 2075-163X. [consulta: 8 de maig de 2026]. Disponible a: https://hdl.handle.net/2445/175325

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