The elastic constants Cu of bulk Bi2Te3 were calculated by density functional theory by different approximations. Computational results were validated by means of nanoindentation tests, performed along the directions parallel and perpendicular to the cleavage plane of Bi2Te3. The indentation modulus was estimated and compared with the experimental one. The generalized gradient Perdew-Burke-Ernzerhof approximation better reproduces experimental results in the direction perpendicular to the cleavage plane, whereas the occurrence of the nanobuckling in the direction parallel to the cleavage plane causes discrepancies between theoretical and experimental findings. (C) 2016 Elsevier Ltd. All rights reserved.
Mechanical properties of Bi2Te3 topological insulator investigated by density functional theory and nanoindentation
CUPOLILLO, Anna;Pagnotta L.
2016-01-01
Abstract
The elastic constants Cu of bulk Bi2Te3 were calculated by density functional theory by different approximations. Computational results were validated by means of nanoindentation tests, performed along the directions parallel and perpendicular to the cleavage plane of Bi2Te3. The indentation modulus was estimated and compared with the experimental one. The generalized gradient Perdew-Burke-Ernzerhof approximation better reproduces experimental results in the direction perpendicular to the cleavage plane, whereas the occurrence of the nanobuckling in the direction parallel to the cleavage plane causes discrepancies between theoretical and experimental findings. (C) 2016 Elsevier Ltd. All rights reserved.| File | Dimensione | Formato | |
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Submitted and Accepted SMM-16-330R1.pdf
Open Access dal 23/04/2018
Descrizione: Publisher version available at https://doi.org/10.1016/j.scriptamat.2016.04.036
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