Domain boundaries in Luttinger-Tisza ordered dipole lattices
arXiv:1809.06074 · doi:10.1063/1.5063713
Abstract
Motivated by the recent interest in the possible ordering of the CHNH dipoles in the material CHNHPbI, we investigate the properties of domain boundaries in a simple cubic lattice of dipoles. We perform numerical simulations in which we set the boundary conditions such that the dipoles at opposite sides of the simulated sample are ordered in different directions, hence simulating a domain boundary. We calculate the lowest energy configuration under this constraint. We find that if we consider only dipole-dipole interactions the dipole orientations tend to gradually transform between the two orientations at the two opposite ends of the sample. When we take into consideration the finite spatial size of the CHNH molecules and go beyond the point dipole approximation, we find that the domain boundary becomes sharper. For the parameters of CHNHPbI, our results indicate that the optimal energy structure has a boundary region of a width on the order of a single unit cell.
arXiv comment11 pages (two-column), 5 figures
References in corpus (8)
- Atomistic origins of high-performance in hybrid halide perovskite solar cells
- Relativistic Solar Cells
- Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
- Tetragonal CH3NH3PbI3 Is Ferroelectric
- Magnetic Dipole Interactions in Crystals
- Effect of disorder on transport properties in a tight-binding model for lead halide perovskites
- The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment
- Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes