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Related Concept Videos

Determining Electric Field From Electric Potential01:12

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The electric field and electric potential are related to each other. If the electric field at various points in the region of interest is known, it can be used to calculate the electric potential difference between any two points. Similarly, if the electric potential is known for various points, then it is possible to calculate the electric field.
In general, regardless of whether the electric field is uniform, it points in the direction of decreasing potential because the force on a positive...
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The electric potential of the system can be calculated by relating it to the electric charge densities that give rise to the electric potential. The differential form of Gauss's law expresses the electric field's divergence in terms of the electric charge density.
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An important distinction exists between the electric field induced by a changing magnetic field and the electrostatic field produced by a fixed charge distribution. Specifically, the induced electric field is nonconservative because it does not work in moving a charge over a closed path. In contrast, the electrostatic field is conservative and does no net work over a closed path. Hence, electric potential can be associated with the electrostatic field but not the induced field. The following...
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The divergence of a vector is a measure of how much the vector spreads out (diverges) from a point. For example, an electric field vector diverges from the positive charge and converges at the negative charge. The divergence of an electric field is derived using Gauss's law and is equal to the charge density divided by the permittivity of space. Mathematically, it is expressed as
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When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
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Related Experiment Video

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Finite Element Modelling of a Cellular Electric Microenvironment
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Density functional theory-based electric field gradient database.

Kamal Choudhary1,2, Jaafar N Ansari3, Igor I Mazin3,4

  • 1Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA. kamal.choudhary@nist.gov.

Scientific Data
|October 22, 2020
PubMed
Summary
This summary is machine-generated.

This study predicts electric field gradients (EFGs) for over 15,000 materials using high-throughput calculations. These predictions aid the search for Nuclear Quadrupole Resonance (NQR) spectral lines in new materials.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Electric field gradients (EFGs) quantify deviations from spherical electron density around nuclei.
  • Nuclear Quadrupole Resonance (NQR) spectroscopy is highly sensitive to EFGs, enabling material characterization.
  • Discovering NQR signals in new materials is challenging due to the wide variation in EFGs.

Purpose of the Study:

  • To computationally predict EFGs for a large number of materials.
  • To facilitate the experimental search for NQR spectral lines.
  • To build a comprehensive, publicly accessible database of calculated EFGs.

Main Methods:

  • High-throughput density functional theory (DFT) calculations were employed.
  • EFGs were predicted for 15,187 materials within the JARVIS-DFT database.
  • Calculation accuracy was validated against available experimental data.

Main Results:

  • A database of predicted EFGs for 15,187 materials was generated.
  • Statistical analysis of the calculated EFGs was performed.
  • The JARVIS-DFT database now includes EFG as a standard data entry.

Conclusions:

  • Computational prediction of EFGs significantly aids the search for NQR signals.
  • The publicly available JARVIS-DFT database and associated tools support materials discovery.
  • This work provides a valuable resource for researchers in NQR spectroscopy and materials science.