Order in the ground state of a simple cubic dipole lattice in an external field

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Abstract

Motivated by the presence of a lattice of rotating molecular dipoles in the high temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic lattice of dipoles interacting with each other via the dipole-dipole interaction and with an external field via the standard, linear dipole-field interaction. In the absence of an external field, the ground state is infinitely degenerate, and all the configurations in the ground state manifold are periodic along the three lattice axes with a period of two lattice sites. Using a 1000-dipole lattice as a unit cell in numerical simulations of an infinite simple cubic lattice, we determine the ground state dipole configurations in the presence of an external field. We then analyze the polarization, dipole orientation statistics and correlations in these configurations. Our calculations show that for some special directions of the external field the two-site periodicity in the dipole configurations is preserved, while in the general case this periodicity is lost and complex dipole configurations form under the influence of the external field. More specifically, for a general field direction, a sudden transition from two-site-periodic configurations to irregular configurations occurs at a finite value of the applied field strength.

Original languageEnglish
Article numbere26053
JournalInternational Journal of Quantum Chemistry
DOIs
Publication statusAccepted/In press - 1 Jan 2019

Fingerprint

Crystal lattices
Ground state
dipoles
ground state
configurations
Iodides
cubic lattices
Statistics
Polarization
periodic variations
Computer simulation
iodides
field strength
Temperature
Direction compound
statistics
interactions
polarization
cells

Keywords

  • dipole lattices
  • dipole-dipole interactions
  • lead-halide perovskites

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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title = "Order in the ground state of a simple cubic dipole lattice in an external field",
abstract = "Motivated by the presence of a lattice of rotating molecular dipoles in the high temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic lattice of dipoles interacting with each other via the dipole-dipole interaction and with an external field via the standard, linear dipole-field interaction. In the absence of an external field, the ground state is infinitely degenerate, and all the configurations in the ground state manifold are periodic along the three lattice axes with a period of two lattice sites. Using a 1000-dipole lattice as a unit cell in numerical simulations of an infinite simple cubic lattice, we determine the ground state dipole configurations in the presence of an external field. We then analyze the polarization, dipole orientation statistics and correlations in these configurations. Our calculations show that for some special directions of the external field the two-site periodicity in the dipole configurations is preserved, while in the general case this periodicity is lost and complex dipole configurations form under the influence of the external field. More specifically, for a general field direction, a sudden transition from two-site-periodic configurations to irregular configurations occurs at a finite value of the applied field strength.",
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AU - Ashhab, Sahel

AU - Carignano, Marcelo

AU - Madjet, Mohamed E.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Motivated by the presence of a lattice of rotating molecular dipoles in the high temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic lattice of dipoles interacting with each other via the dipole-dipole interaction and with an external field via the standard, linear dipole-field interaction. In the absence of an external field, the ground state is infinitely degenerate, and all the configurations in the ground state manifold are periodic along the three lattice axes with a period of two lattice sites. Using a 1000-dipole lattice as a unit cell in numerical simulations of an infinite simple cubic lattice, we determine the ground state dipole configurations in the presence of an external field. We then analyze the polarization, dipole orientation statistics and correlations in these configurations. Our calculations show that for some special directions of the external field the two-site periodicity in the dipole configurations is preserved, while in the general case this periodicity is lost and complex dipole configurations form under the influence of the external field. More specifically, for a general field direction, a sudden transition from two-site-periodic configurations to irregular configurations occurs at a finite value of the applied field strength.

AB - Motivated by the presence of a lattice of rotating molecular dipoles in the high temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic lattice of dipoles interacting with each other via the dipole-dipole interaction and with an external field via the standard, linear dipole-field interaction. In the absence of an external field, the ground state is infinitely degenerate, and all the configurations in the ground state manifold are periodic along the three lattice axes with a period of two lattice sites. Using a 1000-dipole lattice as a unit cell in numerical simulations of an infinite simple cubic lattice, we determine the ground state dipole configurations in the presence of an external field. We then analyze the polarization, dipole orientation statistics and correlations in these configurations. Our calculations show that for some special directions of the external field the two-site periodicity in the dipole configurations is preserved, while in the general case this periodicity is lost and complex dipole configurations form under the influence of the external field. More specifically, for a general field direction, a sudden transition from two-site-periodic configurations to irregular configurations occurs at a finite value of the applied field strength.

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KW - lead-halide perovskites

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