Estimation ofsp-dexchange constants revisited

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.