Phase transitions in BaTiO3 from first principles
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 BaTiO3, 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 vs displacive character of the transitions and the roles played by different interactions are discussed.
- Publication:
-
Physical Review Letters
- Pub Date:
- September 1994
- DOI:
- 10.1103/PhysRevLett.73.1861
- arXiv:
- arXiv:cond-mat/9406049
- Bibcode:
- 1994PhRvL..73.1861Z
- Keywords:
-
- 77.80.Bh;
- 61.50.Lt;
- 64.60.Cn;
- 64.70.-p;
- Phase transitions and Curie point;
- Crystal binding;
- cohesive energy;
- Order-disorder transformations;
- statistical mechanics of model systems;
- Specific phase transitions;
- Condensed Matter
- E-Print:
- 13 pages