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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
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Atomic Nuclei: Nuclear Spin State Population Distribution01:14

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Researchers evaluated the spin Hall ratio (SHR) for III-V monolayers using ab initio calculations. Hole-doped GaAs monolayers exhibit an ultrahigh SHR of 0.58, indicating efficient charge-to-spin current conversion.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • The spin Hall effect (SHE) facilitates the conversion of charge current to spin current.
  • The spin Hall ratio (SHR) quantifies this conversion efficiency.
  • Exploring novel 2D materials with high SHR is crucial for spintronic applications.

Purpose of the Study:

  • To calculate and report the spin Hall ratios (SHRs) for III-V monolayer semiconductors.
  • To propose a descriptor for identifying 2D materials with high SHR.
  • To validate the descriptor using a high-throughput screening of 2D materials.

Main Methods:

  • State-of-the-art ab initio calculations of charge conductivity and spin Hall conductivity.
  • Development and application of a descriptor for high SHR materials discovery.
  • High-throughput screening of a database containing 216 exfoliable monolayer semiconductors.

Main Results:

  • An ultrahigh spin Hall ratio (SHR) of 0.58 was found in hole-doped GaAs monolayer.
  • A novel descriptor for high SHR materials was proposed and validated.
  • The MXene monolayer Sc2CCl2 was identified as a promising candidate for high SHR.

Conclusions:

  • Hole-doped GaAs monolayer demonstrates exceptional potential for efficient spin current generation.
  • The developed descriptor effectively predicts high SHR materials.
  • The study provides a pathway for discovering new 2D materials for spintronics.