Dataset exploring the use of quasi-harmonic approximation to understand the thermal properties of Bi2Se3

Research datakeyboard_double_arrow_right Dataset 31 Jul 2023 English Publisher:ZenodoFunded by:UKRI | HyperTerahertz - High pre..., UKRI | Dynamics, Control and Ene..., UKRI | Sir Henry Royce Institute... +3 projects

Authors: Burnett, Andrew David;

doi: 10.5281/zenodo.8199624 , 10.5281/zenodo.8199623

Dataset exploring the use of quasi-harmonic approximation to understand the thermal properties of Bi2Se3

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Abstract

This data set contains input and output files for DFT calculations on Bi2Se3 for a number of different fixed unit cells with calculations performed using VASP and Phonopy. At each fixed volume, optimisations and phonon calculations have been performed. These have been used to understand the thermal properties of the material using the quasi-harmonic approximation.

Related Organizations

University of Leeds
United Kingdom

Keywords

THz; Phonons; Harmonic; Anharmonic; Topological Insulator

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