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Condensed phase ionic polarizabilities from plane wave density functional theory calculations.

Robert J Heaton1, Paul A Madden, Stewart J Clark

  • 1Chemistry Department, University of Edinburgh, Edinburgh EH9 3JJ, United Kingdom.

The Journal of Chemical Physics
|October 18, 2006
PubMed
Summary

A new method calculates dipole polarizabilities for ions and molecules in condensed phases. This aids in understanding material optical properties and developing accurate simulation potentials.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Accurate calculation of dipole polarizabilities is crucial for understanding material optical properties.
  • Existing methods often struggle with condensed-phase environments.
  • Polarization effects are essential for developing reliable simulation potentials.

Purpose of the Study:

  • To present a novel method for calculating dipole polarizabilities of ions and molecules in condensed-phase coordination environments.
  • To provide a computationally tractable approach applicable to periodic first-principles calculations.
  • To validate the method and report polarizability values for key species.

Main Methods:

  • Utilized plane wave density functional theory (DFT) calculations.
  • Developed a procedure applicable to first-principles calculations on periodic systems.
  • Performed test calculations on atoms for validation.

Main Results:

  • Successfully calculated dipole polarizabilities for the oxide ion and various cations.
  • Reported values for polarizabilities in a range of materials.
  • Compared results with experimental data and previous theoretical studies.

Conclusions:

  • The presented method enables accurate calculation of condensed-phase dipole polarizabilities.
  • The findings are valuable for materials science and the development of simulation potentials.
  • The approach offers a robust tool for theoretical investigations of condensed matter.