Ferroelectric phase transitions from first principles
نویسندگان
چکیده
منابع مشابه
Phase transitions in BaTiO3 from first principles.
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 ultra-soft pseudopotential calculations. This approach is applied to BaTiO3, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent h...
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We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO3. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are important. Based on these observations, we make systematically improvable approximations which enable the parameterization of the complicated energy surface. The...
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ژورنال
عنوان ژورنال: Journal of Physics and Chemistry of Solids
سال: 1996
ISSN: 0022-3697
DOI: 10.1016/0022-3697(96)00004-2