Data for "Charge Transition Levels of Ti Dopants in Oxides: A Dielectric-Dependent Hybrid DFT Study"
收藏官方服务：
资源简介：
Primitive cell structures are named with "host chemical formula_POSCAR", i.g, BaHfO3_POSCAR for BaHfO3 primitive cell structures. Doped structures are named with "host chemical formula_Ti valence state_POSCAR", i.g, BaHfO3_3_POSCAR for BaHfO3:Ti3+ structures.The original figures are drawn using OriginLab or Python scripts, with file names "FigX.opju" or "FigX.py" , which also contain raw data.
提供机构：
Zenodo创建时间：
2025-11-10
