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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Radio Frequency Magnetron Sputtering of GdBa2Cu3O7âˆ'ÃŽ ´/ La0.67Sr0.33MnO3 Quasi-bilayer Films on SrTiO3 STO Single-crystal Substrates

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Correlation-Driven Charge and Spin Fluctuations in LaCoO_{3}.

M Karolak1, M Izquierdo2,3,4, S L Molodtsov2,5,6

  • 1Institut für Theoretische Physik und Astrophysik, Universität Würzburg, Am Hubland, 97074 Würzburg, Germany.

Physical Review Letters
|August 8, 2015
PubMed
Summary

Density-functional theory and dynamical mean-field theory reveal charge fluctuations in LaCoO₃. These electronic correlations drive the spin transition, impacting the material's low spin-high spin states.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • LaCoO₃ exhibits a complex spin transition phenomenon.
  • Understanding the electronic correlations is crucial for LaCoO₃ properties.

Purpose of the Study:

  • Investigate the spin transition mechanism in LaCoO₃.
  • Clarify the role of electronic correlations and charge fluctuations.

Main Methods:

  • Density-functional theory (DFT) combined with dynamical mean-field theory (DMFT).
  • Utilized continuous time quantum Monte Carlo (CT-QMC) and exact diagonalization (ED) solvers.
  • Calculations based on the experimental rhombohedral atomic structure.

Main Results:

  • Independent treatment of Co atoms reveals strong charge fluctuations due to electronic correlations.
  • Ground state includes contributions from d⁵ and d⁷ states alongside the main d⁶ state.
  • Spin transition understood as a low spin-high spin (LS-HS) transition with significant d⁵ and d⁷ contributions.

Conclusions:

  • Charge fluctuations significantly contribute to the kinetic energy gain.
  • Combined potential energy reduction and kinetic energy gain lower the system's total energy.
  • The study provides spectral and optical conductivity data for LaCoO₃.