DFT raw data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase"
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https://zenodo.org/record/5942729
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资源简介：
This is the DFT data for "Investigations on electron beam irradiated rare-earth doped SrF2 for application as low fading dosimeter material: Evidence for and DFT simulation of a radiation-induced phase" https://doi.org/10.1039/D2TC01773C .
It includes all predicted structures, the structure optimizations and the phonon computations in VASP format. Phonon computations were performed with the finite displacement method.
创建时间：
2022-08-01
