2022-02-17T14:26:37 n167

Datasets for 1D FE Niobium Oxide Trihalides

Viewed: 17

We highlight a class of intrinsic 1D ferroelectric materials by density functional theory (DFT) calculations. The DFT code used in our work is VASP and the dataset contains necessary inputs, scripts and outputs from VASP calculations.

Typical type of input and output are briefly summarised below:

INCAR: parameters controling the calculation;
KPOINTS: k-point mesh for the calculation;
POSCAR: initial structure, which can be viewed in VESTA;
POTCAR: pseudopotential describing electron-core interactions;
OUTCAR: standard output from VASP calculations

Geographical area of data collection

text
QUT Gardens Point, Brisbane. QLD, Australia

Publications

Zhang, Lei, Tang, Cheng, Sanvito, Stefano, & Du, Aijun (2021) Purely one-dimensional ferroelectricity and antiferroelectricity from van der Waals niobium oxide trihalides. npj Computational Materials, 7(1), Article number: 135. https://eprints.qut.edu.au/212954/

Research areas

van der Waals crystal
1D material
Ferroelectrics
DFT

Cite this collection

Zhang, Lei; (2021): Datasets for 1D FE Niobium Oxide Trihalides. Queensland University of Technology. (Dataset) https://doi.org/10.25912/RDF_1640042264826

Related information

Supplementary Information related to the following publication: Zhang, Lei, Tang, Cheng, Sanvito, Stefano, & Du, Aijun (2021) Purely one-dimensional ferroelectricity and antiferroelectricity from van der Waals niobium oxide trihalides. npj Computational Materials, 7(1), Article number: 135. https://www.nature.com/articles/s41524-021-00602-9#Sec11

Partner institution

Computational Spintronics (Sanvito Research Group), Trinity College, Dublin http://www.spincomp.com/

Data file types

The data provided in this dataset are the related inputs file and outputs from VASP calculations supporting our results. These files can be opened by any .txt reader.

Licence


Creative Commons Attribution 4.0 (CC-BY)
http://creativecommons.org/licenses/by/4.0/

Copyright

© Lei Zhang, 2022.

Dates of data collection

From 2020-07-01 to 2021-03-01

Connections

Has chief investigator
Aijun Du  (Researcher)

Contacts

Name: Professor Aijun Du
Phone: +61 7 3138 6980

Other

Date record created:
2021-07-23T23:21:42
Date record modified:
2022-02-17T14:26:37
Record status:
Published - Open Access