Competing structural instabilities in cubic perovskites

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dc.creator~Zhong, W.
dc.creatorVanderbilt, David
dc.date1994-11-17
dc.date.accessioned2026-07-07T09:15:50Z
dc.date.available2026-07-07T09:15:50Z
dc.descriptionWe study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is very common. We develop a first-principles scheme to study the thermodynamics of these compounds when both instabilities are present, and apply it to SrTiO$_3$. We find that increased pressure enhances the antiferrodistortive instability while suppressing the ferroelectric one. Moreover, the presence of one instability tends to suppress the other. A very rich $P$--$T$ phase diagram results.
dc.description12 Pages Latex, 3 Postscript figures
dc.identifierhttps://arxiv.org/abs/mtrl-th/9411005
dc.identifierhttp://arxiv.org/abs/mtrl-th/9411005
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153156
dc.subjectMaterials Science
dc.titleCompeting structural instabilities in cubic perovskites
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