DFT relaxed candidate structures for charge compensated Th:CaF2
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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.
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Zenodo创建时间：
2025-02-21
