DFT relaxed candidate structures for charge compensated Th:CaF2
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/14870676
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资源简介：
These are three structures that are likely candidates in Th:CaF2, assuming full charge compensation. We placed interstitial atoms on nearest neighbor high-symmetry sites. We have relaxed these in a 2x2x2 super cell of CaF2 with the PBE xc-functional and the Vienna Ab-initio Simulation Package (VASP).
The c3v symmetry (2Fi) represents the structure with the lowest energy.
We also supply a 2Fi linear model.
The v_Ca is a nearest neighbor Ca vacancy.
创建时间：
2025-02-21
