First-principles study of structural and vibrational properties of SrHfO3  compared to SrZrO3

Amisi, Safari

doi:10.1016/j.cocom.2019.e00383

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First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Amisi, Safari

2019 • In Computational Condensed Matter, 20

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https://hdl.handle.net/2268/234186

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10.1016/j.cocom.2019.e00383

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Keywords :

first-principles calculations; phonon curves; phase transition

Abstract :

[en] The structural and vibrational properties of SrHfO3 compared to those of the SrZrO3 were investigated using first-principles calculations. The phonon dispersion curves, reported in the high-symmetry cubic perovskite phase, point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center. Different possible intermediate phases are characterized by comparing their internal energies, giving the same hierarchy of phases as for the SrZrO3 . The main features of the ferroelectric instability are also discussed, and, contrary to what was found for SrZrO3, it seems very unlikely to induce the ferroelectricity in the SrHfO3 Pnma ground state either by compressive or tensile epitaxial strain.

Disciplines :

Physics

Author, co-author :

Amisi, Safari ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Alternative titles :

[en] First-principles study of structural and vibrational properties of SrHfO3 compared to SrZrO3

Publication date :

2019

Journal title :

Computational Condensed Matter

eISSN :

2352-2143

Publisher :

Elsevier, Netherlands

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Peer reviewed :

Peer Reviewed verified by ORBi

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since 04 April 2019

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