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Atomic Nuclei: Nuclear Relaxation Processes01:23

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In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
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Paramagnets are materials with unpaired electrons that possess a finite magnetic moment. In the absence of a magnetic field, these moments are randomly oriented, and thus the net moment is zero. Under an external field, a torque acting on the moments tends to align them along the field's direction. However, the random thermal motion of electrons produces a torque opposite to the external field and tries to disorient the moments. These two competing effects align only a few moments along the...
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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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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.
The vector...
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Atomic Nuclei: Types of Nuclear Relaxation01:28

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Nuclear relaxation restores the equilibrium population imbalance and can occur via spin–lattice or spin–spin mechanisms, which are first-order exponential decay processes.
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Electrons revolving around a nucleus are analogous to a circular current carrying loop. This current produces a magnetic dipole moment proportional to the electron's orbital angular momentum. Since the orbital angular momentum is quantized in terms of the reduced Planck's constant, the dipole moment is quantized in the Bohr Magneton. The value of the Bohr magneton is 9.27 x 10-24 Am2. Electrons also have an intrinsic spin angular momentum, and the associated spin magnetic moment is...
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Time-Dependent Magnons from First Principles.

N Tancogne-Dejean1, F G Eich1, A Rubio1,2,3,4

  • 1Max Planck Institute for the Structure and Dynamics of Matter , Luruper Chaussee 149 , 22761 Hamburg , Germany.

Journal of Chemical Theory and Computation
|January 11, 2020
PubMed
Summary
This summary is machine-generated.

We developed a new method to calculate magnetic excitations in materials using time-dependent density functional theory. This approach simulates magnetic dynamics and reveals excitation spectra, including nonlinear effects.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Mechanics
  • Materials Science

Background:

  • Understanding magnetic excitations is crucial for developing advanced magnetic materials.
  • Existing methods often rely on linear-response approximations, limiting their scope.

Purpose of the Study:

  • To introduce an efficient, non-perturbative computational scheme for magnetic excitations in extended systems.
  • To extend the capabilities of time-dependent density functional theory (TDDFT) for magnetic dynamics.

Main Methods:

  • Employing TDDFT with real-time propagation of Kohn-Sham equations.
  • Applying an ultrashort magnetic pulse to perturb the system from equilibrium.
  • Analyzing time-dependent magnetization to determine the excitation spectrum.

Main Results:

  • Successfully computed magnetic excitation spectra for iron, cobalt, and nickel.
  • Demonstrated the method's accuracy by comparing results with linear-response TDDFT.
  • Presented the first ab initio calculations of nonlinear magnetic excitations in iron.

Conclusions:

  • The proposed real-time TDDFT approach offers an efficient and versatile tool for studying magnetic excitations.
  • This method goes beyond linear-response, enabling the investigation of nonlinear magnetic phenomena.