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Related Concept Videos

Potential Due to a Magnetized Object01:24

Potential Due to a Magnetized Object

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Magnetic dipoles in magnetic materials are aligned when placed under an external magnetic field. For paramagnets and ferromagnets, dipole alignment occurs in the direction of the magnetic field. However, the dipoles align opposite to the field in the case of diamagnets. This state of magnetic polarization due to the external field is called magnetization. Magnetization is defined as the dipole moment per unit volume. It plays a similar role to polarization in electrostatics.
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Ampere's Law in Matter01:22

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The total current density in magnetized material is the sum of the free and bound current densities. The free current arises due to the motion of free electrons within the material, while the bound current arises due to the alignment of magnetic dipole moments.
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Diamagnetism01:26

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Materials consisting of paired electrons have zero net magnetic moments. However, when these materials are placed under an external magnetic field, the moments opposite to the field are induced. Such materials are called diamagnets. Diamagnetism is the response of the diamagnets when placed in an external magnetic field.
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A moving charge or a current creates a magnetic field in the surrounding space, in addition to its electric field. The magnetic field exerts a force on any other moving charge or current that is present in the field. Like an electric field, the magnetic field is also a vector field. At any position, the direction of the magnetic field is defined as the direction in which the north pole of a compass needle points.
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Magnetic Force On A Current-Carrying Conductor01:25

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The total amount of current flowing through one unit value of a cross-sectional area is referred to as current density. If the current flow is uniform, the amount of current flowing through a conductor is the same at all points along the conductor, even if the conductor area varies. The current density consists of the local magnitude and direction of the charge flow, which varies from point to point. Current density is measured in amperes per meter square, and direction is defined as the net...
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory.

Tom J P Irons1, Lucy Spence1, Grégoire David1

  • 1School of Chemistry , University of Nottingham , NG7 2RD Nottingham , U.K.

The Journal of Physical Chemistry. A
|January 28, 2020
PubMed
Summary
This summary is machine-generated.

New tools analyze magnetically induced currents in molecules, from weak to strong magnetic fields. This method offers a visual interpretation of electronic behavior, enhancing understanding beyond traditional approaches.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Magnetically induced currents (MICs) are crucial for understanding molecular electronic properties.
  • Linear response perturbation theory is limited to weak magnetic fields.
  • Analyzing MICs in strong fields requires advanced computational methods.

Purpose of the Study:

  • Introduce a novel suite of tools for MIC analysis.
  • Enable analysis in both weak and strong magnetic field regimes.
  • Provide a consistent and versatile method for diverse molecular systems.

Main Methods:

  • Development of a disc-based quadrature scheme for susceptibility calculations.
  • Application to planar 2D and general 3D molecular systems.
  • Black-box implementation for ease of use.

Main Results:

  • Demonstrated applicability to various systems including benzene and C20 isomers.
  • Successfully analyzed the para- to diamagnetic transition in BH under strong fields.
  • Showcased MICs as a powerful visualization tool.

Conclusions:

  • The developed tools extend MIC analysis to strong magnetic fields.
  • The disc-based quadrature scheme offers a consistent approach across different molecular geometries.
  • Magnetically induced currents provide valuable insights into electronic transitions and molecular behavior.