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Spin currents and spin dynamics in time-dependent density-functional theory.

K Capelle1, G Vignale, B L Györffy

  • 1Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, São Carlos SP, 13560-970 Brazil.

Physical Review Letters
|November 3, 2001
PubMed
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This study introduces a new framework within time-dependent spin-density-functional theory (TD-SDFT) for understanding spin dynamics. It reveals crucial insights into spin currents and torques, highlighting limitations in current approximations.

Area of Science:

  • Quantum mechanics
  • Condensed matter physics
  • Computational chemistry

Background:

  • Spin dynamics are crucial for spintronic devices.
  • Accurate theoretical models are needed to describe spin phenomena.
  • Time-dependent spin-density-functional theory (TD-SDFT) is a powerful tool for studying electronic systems.

Purpose of the Study:

  • To derive and analyze the equation of motion for spin degrees of freedom in TD-SDFT.
  • To develop a theoretical framework for calculating spin currents and torques.
  • To identify limitations in existing approximations for TD-SDFT in the context of spin dynamics.

Main Methods:

  • Derivation of the equation of motion for spin degrees of freedom within TD-SDFT.
  • Analysis of Kohn-Sham equations to obtain many-body corrections to spin currents.

Related Experiment Videos

  • Development of prescriptions for calculating exchange-correlation (xc) torque and its effect on spin magnetization.

    • Main Results:

    • A method to obtain many-body corrections to single-particle spin currents from TD-SDFT.
    • Demonstration of the existence of an xc torque within TD-SDFT.
    • A prescription for calculating the torque exerted by spin currents on spin magnetization using TD-SDFT.
    • Identification of a novel exact constraint for approximate xc functionals.
    • Discovery of significant deficiencies in popular TD-SDFT approximations for spin dynamics.

    Conclusions:

    • The derived framework provides a more accurate description of spin dynamics.
    • The identified xc torque and constraints offer new avenues for developing improved theoretical models.
    • Current approximations in TD-SDFT require significant revision for reliable spin dynamics simulations.