Datasets for 1D FE Niobium Oxide Trihalides
收藏Research Data Australia2024-12-14 收录
下载链接：
https://researchdata.edu.au/datasets-1d-fe-oxide-trihalides/1914999
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资源简介：
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
提供机构：
Queensland University of Technology
