
pmid: 10057965
arXiv: mtrl-th/9411005
We 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.
12 Pages Latex, 3 Postscript figures
Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences
Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences
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