Data for article "On the chemical bonding of amorphous Sb2Te3"
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Repository DOI
Change log
Authors
Mavracic, Juraj https://orcid.org/0000-0001-5457-4550
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
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EPSRC (1819345)