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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 ...
manouchehr's user avatar
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 ...
Anoop A Nair's user avatar
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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. ...
Xiaoming Wang's user avatar