Year: 1995
Type: article
Abstract: 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 SrTi${\mathrm{O}}_{3}$. 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.
Source: Physical Review Letters
Authors: W. Zhong, David Vanderbilt
Institution: Rutgers, The State University of New Jersey
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2035452016