Datasets for 1D FE Niobium Oxide Trihalides

ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25912/RDF_1640042264826&rft.title=Datasets for 1D FE Niobium Oxide Trihalides&rft.identifier=10.25912/RDF_1640042264826&rft.publisher=Queensland University of Technology&rft.description=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 &rft.creator=Zhang, Lei &rft.date=2021&rft.edition=1&rft.relation=https://eprints.qut.edu.au/212954/&rft.coverage=QUT Gardens Point, Brisbane. QLD, Australia&rft_rights=© Lei Zhang, 2022.&rft_rights=Creative Commons Attribution 3.0 http://creativecommons.org/licenses/by/4.0/&rft_subject=DFT&rft_subject=Ferroelectrics&rft_subject=1D material&rft_subject=van der Waals crystal&rft.type=dataset&rft.language=English Access the data