PBE-Calculated Temperature Dependence of the Electric Field Gradient of the Ti site in Pure TiO2
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Temperature dependence of the electric field gradient (EFG) for Ti site 1 in pure TiO2 calculated using the PBE functional, supporting the study “Influence of symmetry-resolved phonon dynamics on the temperature-dependent electric field gradients in solids.” Calculations were performed using VASP 6.4.2.
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Zenodo创建时间：
2026-07-06
