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Related Concept Videos

Calculations of Electric Potential I01:15

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Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the length Rdθ and has a charge of...
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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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The electric potential energy of a test charge in a uniform eclectic field can be generalized to any electric field produced by static charge distribution. Consider a positive test charge in an electric field produced by another static positive charge. If the test charge is moved away from the static charge, then the electric field does the positive work on the test charge, and the electric potential energy of the test charge decreases as it moves away from the static charge. Here the electric...
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Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
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Updated: Nov 15, 2025

Finite Element Modelling of a Cellular Electric Microenvironment
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Self-Consistent Potential Correction for Charged Periodic Systems.

Mauricio Chagas da Silva1,2,3, Michael Lorke1, Bálint Aradi1

  • 1Bremen Center for Computational Materials Science, University of Bremen, P.O. Box 330440, D-28334 Bremen, Germany.

Physical Review Letters
|March 5, 2021
PubMed
Summary
This summary is machine-generated.

We developed a self-consistent potential correction to accurately calculate the electronic structure of charged defects in crystals. This method resolves spurious states induced by jellium counter charges in supercell calculations.

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Area of Science:

  • Condensed matter physics
  • Computational materials science

Background:

  • Supercell models are crucial for studying local deviations from bulk periodicity in materials.
  • Charged defects or adsorbents necessitate jellium counter charges for overall neutrality in supercell calculations.
  • Interactions from repeated charges in jellium models require corrections to total energy and electronic states, especially in slab and wire geometries.

Purpose of the Study:

  • To address the inaccuracies introduced by jellium counter charges in supercell electronic structure calculations.
  • To develop a robust method for correcting spurious states induced by artificial charge repetitions.
  • To improve the reliability of electronic structure calculations for charged defects and adsorbents.

Main Methods:

  • Implementation of a self-consistent potential correction scheme.
  • Application and testing of the correction method in supercell calculations.
  • Validation for both bulk and slab models.

Main Results:

  • The proposed self-consistent potential correction effectively mitigates spurious states.
  • Accurate electronic structure calculations are achieved for charged defects in bulk and slab models.
  • The method successfully corrects for artificial charge interactions.

Conclusions:

  • The developed self-consistent potential correction scheme is a reliable tool for electronic structure calculations involving charged defects.
  • This method enhances the accuracy of supercell models, particularly for surface and low-dimensional systems.
  • It provides a significant improvement for computational materials science research.