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Data for article "On the chemical bonding of amorphous Sb2Te3"


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Dataset

Change log

Authors

Cosmin Mocanu, Felix 

Description

250 atoms model of amorphous Sb2Te3, atomic coordinates.

The model was obtained with ab initio molecular dynamics using the VASP code. A standard melt-and-quench procedure was used, with the PBEW exchange-correlation functional and a plane-wave cutoff energy of 250 eV. An NpH simulation and subsequent cell optimization were used to reach the final density of the amorphous phase.

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Keywords

structure, amorphous, Sb2Te3, DFT, molecualr dynamics

Publisher

Sponsorship
EPSRC (1819345)
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