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Related Concept Videos

Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

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The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...
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Updated: May 15, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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Constrained density functional theory applied to electron tunnelling between defects in MgO.

Jochen Blumberger1, Keith P McKenna

  • 1Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, UK. j.blumberger@ucl.ac.uk

Physical Chemistry Chemical Physics : PCCP
|January 5, 2013
PubMed
Summary

Accurate electron tunneling rates in MgO depend on the exchange-correlation functional used. Using the correct band gap is crucial for predicting electron transfer parameters and tunneling rates.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Electron tunneling is critical for charge transport in metal oxides.
  • Oxygen vacancies in Magnesium Oxide (MgO) can mediate electron transfer.
  • Accurate theoretical modeling of electron transfer is computationally challenging.

Purpose of the Study:

  • To investigate electron tunneling between oxygen vacancies in MgO using first-principles calculations.
  • To determine the sensitivity of electron transfer parameters to the exchange-correlation functional.
  • To develop a method for correcting finite-size effects in electronic coupling calculations.

Main Methods:

  • Periodic plane-wave implementation of constrained density functional theory (DFT).
  • Systematic variation of Hartree-Fock exchange (HFX) fraction in exchange-correlation functionals.
  • Calculation of electron transfer parameters and electronic coupling decay constant (β).
  • Development of a scheme for correcting periodic image interactions.

Main Results:

  • Electron tunneling rates are highly sensitive to the fraction of Hartree-Fock exchange used.
  • The electronic coupling decay constant (β) is proportional to the square-root of the MgO band gap.
  • Accurate band gap prediction by the exchange-correlation functional is essential for reliable tunneling rate calculations.
  • A method for correcting finite-size effects was presented and validated.

Conclusions:

  • First-principles modeling of long-range electron transfer in wide-gap oxides like MgO is now feasible.
  • The choice of exchange-correlation functional significantly impacts the accuracy of predicted electron tunneling rates.
  • Accurate prediction of band gaps is paramount for understanding electron transfer mechanisms in oxides.