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Questions tagged [ferroelectric]

Questions about or related to ferroelectricity.

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4 votes
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bandstructure calculation of two-dimensional ferrovalley (RuClBr) in quantum espresso

We try to calculate bandstructure of single layer RuClBr reported in fig.4 of 'https://pubs.rsc.org/en/content/articlelanding/2016/pq/d3nr00346a/unauth'. But our obtained bandstructure is not similar ...
14 votes
1 answer
1k views

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 ...
8 votes
1 answer
195 views

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. ...