PBE-Calculated Temperature Dependence of the Electric Field Gradient of the Ti site in Pure TiO2

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Si Qi Jin, Ian Chang Jie Yap
DOI: 10.5281/zenodo.21215882
Cited by: 1

Abstract

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.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
6 July 2026
Document type
Dataset