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Estimation ofsp-dexchange constants revisited.

Antonis N Andriotis1, Madhu Menon2,3

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|January 12, 2021
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Summary

We developed a new computational method to estimate the sp-d exchange constant (J_sp-d) in magnetic materials. This method accurately predicts J_sp-d by analyzing magnetization density variations, aiding the search for new spintronics and valleytronics materials.

Keywords:
band structurefirst principles calculationsmagnetic materialsmolecular dynamics

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Accurate estimation of the sp-d exchange constant (J_sp-d) is crucial for designing novel magnetic materials.
  • Existing methods for calculating J_sp-d have limitations, particularly for complex systems like transition metal doped materials.

Purpose of the Study:

  • To introduce a novel computational method for estimating the sp-d exchange constant (J_sp-d).
  • To validate the proposed method by comparing its results with established techniques.
  • To demonstrate the applicability of the method for discovering new materials for spintronics and valleytronics.

Main Methods:

  • The new method estimates J_sp-d based on the relationship between magnetic features and magnetization density (M).
  • Results from the proposed method (J_sp-d(M)) are compared with those derived from spin-orbit splitting at the valence band maximum (J_sp-d(ΔE_VBM)).
  • ΔE_VBM is calculated directly from band structure plots and via energy differences in spin-up/spin-down density of states.

Main Results:

  • The proposed method provides results (J_sp-d(M)) in good agreement with estimations based on spin-orbit splitting (J_sp-d(ΔE_VBM)).
  • Despite inherent drawbacks in ΔE_VBM estimation methods, they yield consistent results.
  • Ab initio calculations for 2D-MoS2 doped with 3d transition metals confirm the method's validity.

Conclusions:

  • The new computational approach offers a reliable way to determine the sp-d exchange constant.
  • The method is applicable to a range of materials including diluted magnetic semiconductors, oxides, and dichalcogenides.
  • This work provides a valuable tool for accelerating the discovery of materials for spintronics and valleytronics applications.