LiNbO3 structure files
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资源简介：
The conventional unit cell of LiNbO3 relaxed using DFT with the PBEsol and HSE06 functional and a X- and a Y-type domain wall cell relaxed using the PBEsol functional. Zipped folders contain relaxed structure files for defects in bulk, defect at Y-type domain walls, nudged elastic band (NEB) calculations of defects in bulk and NEB calculations of domain walls in the pressence of defects.
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Zenodo创建时间：
2024-07-04
