Datasets for 1D FE Niobium Oxide Trihalides
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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
Copyright
© Lei Zhang, 2022.
Dates of data collection
From 2020-07-01 to 2021-03-01
Connections
Has chief investigator
Contacts
Other
Date record created:
2021-07-23T23:21:42
Date record modified:
2022-02-17T14:26:37
Record status:
Published - Open Access