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Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study

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Abstract

We study the structural behavior of SnSe under the hydrostatic pressure using a constant pressure ab initio technique. We find SnSe undergoes a structural second order phase transition from the orthorhombic (Pnma) structure to orthorhombic (Cmcm) structure in the constant pressure simulation at 7 GPa which is in good agreement with the recent experimental study. The Cmcm structure is fivefold coordinated. This phase transition is also analyzed from the total energy calculations. Besides, we study the behavior of SnSe under uniaxial stress.

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Acknowledgments

We are grateful to Dr. Murat Durandurdu for his help. We are grateful to the SIESTA group for making their code publicly available.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100, Cankiri, TURKEY

    Sebahaddin Alptekin

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  1. Sebahaddin Alptekin
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Correspondence to Sebahaddin Alptekin.

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Alptekin, S. Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study. J Mol Model 17, 2989–2994 (2011). https://doi.org/10.1007/s00894-011-1019-2

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  • DOI: https://doi.org/10.1007/s00894-011-1019-2

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