Year: 1994
Type: article
Abstract: We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultrasoft pseudopotential calculations. This approach is applied to BaTi${\mathrm{O}}_{3}$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder versus displacive character of the transitions and the roles played by different interactions are discussed.
Source: Physical Review Letters
Authors: W. Zhong, David Vanderbilt, K. M. Rabe
Institution: Rutgers, The State University of New Jersey
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Office of Naval Research
OpenAlex ID: W2246414389