5 votes

How can I prove that a material is ferroelectric using DFT?

As a good starting, you may take a look at this classical paper and its supplementary material: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.097601 Here I just show some general steps:...
Jack's user avatar
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5 votes

How to get correct ferroelectric polarization from a supercell calculation?

I'm not sure if I understand your question completely, especially this part: As can be seen, supercell would change the polarization quanta $e\textbf{R}i/\Omega$, thus change the calculated ...
Chengcheng Xiao's user avatar

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