### Abstract

Motivated by the recent interest in the possible ordering of the CH 3 NH 3 dipoles in the material CH 3 NH 3 PbI 3, 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 the 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 CH 3 NH 3 molecules and go beyond the point dipole approximation, we find that the domain boundary becomes sharper. For the parameters of CH 3 NH 3 PbI 3, our results indicate that the optimal energy structure has a boundary region of a width on the order of a single unit cell.

Original language | English |
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Article number | 163103 |

Journal | Journal of Applied Physics |

Volume | 125 |

Issue number | 16 |

DOIs | |

Publication status | Published - 28 Apr 2019 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)

### Cite this

**Domain boundaries in Luttinger-Tisza ordered dipole lattices.** / Ashhab, Sahel; Carignano, Marcelo; Madjet, Mohamed.

Research output: Contribution to journal › Article

*Journal of Applied Physics*, vol. 125, no. 16, 163103. https://doi.org/10.1063/1.5063713

}

TY - JOUR

T1 - Domain boundaries in Luttinger-Tisza ordered dipole lattices

AU - Ashhab, Sahel

AU - Carignano, Marcelo

AU - Madjet, Mohamed

PY - 2019/4/28

Y1 - 2019/4/28

N2 - Motivated by the recent interest in the possible ordering of the CH 3 NH 3 dipoles in the material CH 3 NH 3 PbI 3, 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 the 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 CH 3 NH 3 molecules and go beyond the point dipole approximation, we find that the domain boundary becomes sharper. For the parameters of CH 3 NH 3 PbI 3, our results indicate that the optimal energy structure has a boundary region of a width on the order of a single unit cell.

AB - Motivated by the recent interest in the possible ordering of the CH 3 NH 3 dipoles in the material CH 3 NH 3 PbI 3, 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 the 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 CH 3 NH 3 molecules and go beyond the point dipole approximation, we find that the domain boundary becomes sharper. For the parameters of CH 3 NH 3 PbI 3, our results indicate that the optimal energy structure has a boundary region of a width on the order of a single unit cell.

UR - http://www.scopus.com/inward/record.url?scp=85064874799&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85064874799&partnerID=8YFLogxK

U2 - 10.1063/1.5063713

DO - 10.1063/1.5063713

M3 - Article

VL - 125

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 16

M1 - 163103

ER -