Electronic and magnetic properties of the cation vacancy defect in m-HfO2
收藏DataCite Commons2022-10-13 更新2026-05-07 收录
下载链接：
https://pure.york.ac.uk/portal/en/datasets/54729b94-5d5a-4831-a15d-04ab3f617298
下载链接
链接失效反馈官方服务：
资源简介：
Calculations of the electronic and magnetic properties of the cation vacancy defect in m-HfO2. This dataset contains the following: Hf vacancies: Coordinates (POSCAR) and example input files for calculations of Hf vacancies in all charge states and at all three levels of theory (CON, GGA and HSE) Hole diffuse: Coordinates for the structure of the Hf vacancy with a hole that has diffused away from the vacancy. Magnetic: Structures for FM and AF configurations of Hf vacancies arranged in the [001] and [100] directions.
提供机构：
University of York
创建时间：
2015-10-14
