Questions tagged [ferroelectric]

Questions about or related to ferroelectricity.

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

I would like to prove that a 2D material (Say ZnO) is ferroelectric. Since Ferroelectric materials are a subset of piezoelectric materials. How should I proceed to prove that the polarization is ...
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How to get correct ferroelectric polarization from a supercell calculation?

Although the ferroelectric polarization is usually calculated with primitive cell using the Berry phase method, supercells are sometimes needed for particular applications, e.g., defects, doping, etc. ...