Đorđe Dangić^1,2*, Stephen Fahy^2,1*, Ivana Savić^1*

1 Tyndall National Institute, Cork, Republic of Ireland

2 University College Cork, Cork, Republic of Ireland

* Corresponding authors emails: djordje.dangic@tyndall.ie, s.fahy@ucc.ie, ivana.savic@tyndall.ie

DOI10.24435/materialscloud:pd-g9 [version v1]

Publication date: Mar 16, 2021

How to cite this record

Đorđe Dangić, Stephen Fahy, Ivana Savić, Gaussian approximation potentials (GAP) for germanium telluride, Materials Cloud Archive 2021.42 (2021), https://doi.org/10.24435/materialscloud:pd-g9

Description

Quasiharmonic theory of atomic vibrations usually fails to describe materials that undergo structural phase transitions, which is the case with germanium telluride (GeTe) at high temperatures. To correctly model vibrational properties of GeTe at high temperatures, we use the temperature dependent effective potential (TDEP) method (Physical Review B 88, 144301 (2013)). Collecting data needed to fit TDEP models involves running ab-initio molecular dynamics (MD) simulations. These MD simulations can be very CPU time consuming. In order to speed up MD simulations, we fitted an interatomic potential using the Gaussian Approximation Potential (GAP) approach (Physical Review Letters 104, 136403 (2010)) to obtain interatomic forces during MD simulations. This dataset consists of the training set of density functional theory energies and forces of GeTe for GAP, and the training script used to generate the interatomic potential.

Materials Cloud sections using this data

Files

File name	Size	Description
complete_data_GAP_GeTe.tar.gz MD5md5:f49e5b843c970f072e317e7873120e04	91.1 MiB	train_GeTe.xyz contains density functional theory energies and forces for a number of different atomic configurations of GeTe. GAP.xml* are the potential files used by LAMMPS to perform molecular dynamics simulations. train.sh is the bash script used to train GAP potential.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

interatomic potential gaussian approximation potential germanium telluride