DFT Structural Assignment of Dominant Thorium Sites in Th:CaF2
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Contains two CONTCAR structural files and OUTCAR output files from a VASP relaxation for each of the two sites respectively. Site 1 was assigned as a thorium substitutional replacement of calcium without any local charge compensating sites to preserve the O_h symmetry and the vanishing EFG. Site 2 was assigned as a cluster of two thorium atoms on neighboring calcium positions, likewise without local charge compensation site. This was the only conceivable structure with correctly signed EFG and large asymmetry, both being close to experimental observation.
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Zenodo创建时间：
2026-02-12
