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Atomic Nuclei: Types of Nuclear Relaxation01:28

Atomic Nuclei: Types of Nuclear Relaxation

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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.
In spin–lattice or longitudinal relaxation, the excited spins exchange energy with the surrounding lattice as they return to the lower energy level. Among several mechanisms that contribute to spin–lattice relaxation, magnetic dipolar interactions are significant. Here, the excited nucleus transfers...
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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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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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Spin–Spin Coupling: One-Bond Coupling01:17

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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Spin-phonon relaxation from a universal ab initio density-matrix approach.

Junqing Xu1, Adela Habib2, Sushant Kumar2

  • 1Department of Chemistry and Biochemistry, University of California, Santa Cruz, CA, 95064, USA.

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|June 5, 2020
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Researchers developed a new computational method to predict electron spin relaxation times in quantum materials. This approach accurately calculates spin-phonon relaxation, crucial for developing new quantum technologies.

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Area of Science:

  • Quantum Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Designing quantum materials with long-lived electron spin states is critical for quantum information science.
  • Predicting intrinsic spin relaxation times requires a robust theoretical and computational framework.

Purpose of the Study:

  • To present a universal, first-principles computational methodology for calculating spin-phonon relaxation times.
  • To accurately predict intrinsic spin relaxation times in solids, considering arbitrary spin mixing and crystal symmetry.

Main Methods:

  • Utilized Lindbladian dynamics of density matrices for first-principles calculations.
  • Incorporated both Elliott-Yafet and D'yakonov-Perel' spin relaxation mechanisms.
  • Applied the method to solids with and without inversion symmetry.

Main Results:

  • Developed a method applicable to solids with arbitrary spin mixing and crystal symmetry.
  • Showed that spin and momentum relaxation times decrease with increasing temperature.
  • Demonstrated that D'yakonov-Perel' spin relaxation time is inversely proportional to extrinsic scattering time.
  • Predicted significant spin lifetime anisotropy in transition metal dichalcogenides.

Conclusions:

  • The new methodology accurately predicts spin-phonon relaxation times.
  • The method shows excellent agreement with experimental data across various materials.
  • This work provides a critical tool for designing quantum materials for quantum information science.