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In this paper "Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer", the authors calculated the polarization of anatase TiO2 induced by Li-doping using VASP. Specifically, due to the Li-doping, the TiO6 octahedra will be distorted, and thus introducing dipole moments into TiO2.

However, in the calculated polarization presented in FIG. 2g (the figure below, where black bars correspond to pristine TiO2, and red bars correspond to Li-doped TiO2), there are also polarization in pristine TiO2, which is abnormal.

polar

Based on my understanding of the workflow to calculate polarization in periodic systems, a centrosymmetric structure is required. However, as for the Li-doped TiO2, how can the centrosymmetric structure be constructed? This is not specified in the paper.

Apart from this example, from a more general perspective, what is the reliable approach to calculate the polarization caused by doping induced lattice distortion? Most importantly, how the reference structure, i.e., the centrosymmetric structure be constructed?

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  • $\begingroup$ I gave my +1 long ago, but since it has been more than 6 months, is there any update you can provide us? Are you still urgently or actively in need of an answer to this question? Please let us know! $\endgroup$ Dec 1, 2023 at 17:46

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