Phase Transitions in BaTiO3from 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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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1994
ISSN: 0031-9007
DOI: 10.1103/physrevlett.73.1861