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Prediction of the stability of the rhombohedral phase in IV-VI monochalcogenides and its origin


The rhombohedral monotellurides, GeTe and SnTe, are non-centrosymmetric materials with ferroelectric behavior and potential applications in thermoelectricity and spintronics. In a previous computational study [Segev et al. - CrystEngComm 19, 1751 (2017)], it was found that the rhombohedral phase may also be the thermodynamically most stable phase in SnSe and GeSe at low temperatures. In the present study, we explore the mechanical and thermodynamic stability of the rhombohedral phase in these systems and its enhancement as a function of pressure and temperature using density functional theory calculations. Within the region of stability, we examine the structure, bonding and physical properties of the rhombohedral phase. This phase is a distorted rock-salt phase forming a non-spherical lone-pair with an opposite directionality to the chemical bond. The monochalcogenides in this phase exhibit ferroelectric behavior, and we calculate the electric polarization. Finally, the transition from a rhombohedral to rocksalt phase at high pressures is examined and found to be second-order at zero Kelvin.

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Publication details

The article was received on 26 Jul 2017, accepted on 05 Sep 2017 and first published on 05 Sep 2017

Article type: Paper
DOI: 10.1039/C7CE01374D
Citation: CrystEngComm, 2017, Accepted Manuscript
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    Prediction of the stability of the rhombohedral phase in IV-VI monochalcogenides and its origin

    U. Argaman, R. E. Abutbul, E. Segev and G. Makov, CrystEngComm, 2017, Accepted Manuscript , DOI: 10.1039/C7CE01374D

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