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Atomistic Simulation of the Lattice Properties of SnSe

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Abstract

A set of ab initio calculations of the energy of the ground state as a function of volume, elastic properties, and phonon spectra of tin selenide in its different crystal modifications has been performed. Based on the data set we obtained, the SnSe interatomic interaction potential has been built by implementing the atomic cluster expansion method. The potential has been used to study the temperature dependences of the thermal and elastic characteristics of SnSe in the quasi-harmonic approximation.

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Funding

The study was supported by the Ministry of Science and Higher Education of the Russian Federation (project no. 2291-21) and the German Academic Exchange Service DAAD (project no. 57515328), Program Mikhail Lomonosov. The data analysis and interpretation were carried out within the state assignment no. FEUZ-2020-0020 of the Ministry  of Science  and Higher Education of the Russian Federation.

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Authors and Affiliations

  1. Ural Federal University named after the First President of Russia B.N. Yeltsin, 620002, Yekaterinburg, Russia

    A. N. Filanovich & A. A. Povzner

  2. Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44801, Bochum, Germany

    Y. V. Lysogorskiy

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  1. A. N. Filanovich
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  2. Y. V. Lysogorskiy
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  3. A. A. Povzner
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Correspondence to A. N. Filanovich.

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Translated by E. Bondareva

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Filanovich, A.N., Lysogorskiy, Y.V. & Povzner, A.A. Atomistic Simulation of the Lattice Properties of SnSe. Semiconductors 56, 169–174 (2022). https://doi.org/10.1134/S1063782622020051

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  • DOI: https://doi.org/10.1134/S1063782622020051

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