Insights in the A- and B-site’s Radii Influence in the Polar Character of ABF 4

Here, we present the study of the ferroelectricity in the ABF 4 materials with A = (Sr, Ba) and B = (Mg, Zn). This theoretical study was performed based-on first-principles calculations within the density-functional theory, DFT, formalism. We found that the geometric ferroelectricity in ABF 4 layere...

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Bibliographic Details
Published in:Journal of physics. Conference series 2020-07, Vol.1541 (1), p.12012
Main Authors: Espitia, Juan S., Paez, Carlos J., Garcia-Castro, A. C.
Format: Article
Language:English
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Summary:Here, we present the study of the ferroelectricity in the ABF 4 materials with A = (Sr, Ba) and B = (Mg, Zn). This theoretical study was performed based-on first-principles calculations within the density-functional theory, DFT, formalism. We found that the geometric ferroelectricity in ABF 4 layered compounds can be tuned by changing the A-site with Sr and Ba cations and B-sites with Mg and Zn atoms. Additionally, we studied the stability of the phases as a function of the A and B cations’ occupation preference. We observed a layer-by-layer disposition, as a ground state, when the A-site has different compositions of Sr/Ba.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1541/1/012012