Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian
Abstract
A newly developed fast molecular dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular dynamics simulations based on a first-principles effective Hamiltonian clarify that dead layers (or passive layers) between ferroelectrics and electrodes markedly affect the properties of capacitors, and predict that the system is unable to hop between a uniformly polarized ferroelectric structure and a striped ferroelectric domain structure at low temperatures. Simulations of hysteresis loops of thin-film capacitors are also performed, and their dependence on film thickness, epitaxial constraints, and electrodes are discussed.
- Publication:
-
Physical Review B
- Pub Date:
- September 2008
- DOI:
- 10.1103/PhysRevB.78.104104
- arXiv:
- arXiv:0804.1853
- Bibcode:
- 2008PhRvB..78j4104N
- Keywords:
-
- 77.80.Dj;
- 77.80.Fm;
- 64.70.Nd;
- Domain structure;
- hysteresis;
- Switching phenomena;
- Structural transitions in nanoscale materials;
- Condensed Matter - Materials Science
- E-Print:
- 12 figures, 1 table. Submitted to PRB v2->