Magnetic force theory combined with quasi-particle self-consistent GW method

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Chemistry

Background:

• Investigating magnetic interactions in materials is crucial for technological applications.
• Current methods struggle to quantify the impact of GW self-energy on magnetic phase differences.
• Accurate theoretical predictions of magnetic properties are essential for materials design.

Purpose of the Study:

• To develop and validate a combined theoretical framework for studying magnetic interactions.
• To investigate the influence of quasiparticle self-consistent GW (QSGW) self-energy on magnetic properties.
• To explore the electronic structure and magnetic coupling in various magnetic materials.

Main Methods:

• Integration of magnetic force linear response theory with the QSGW method.
• Utilizing self-consistently determined wavefunctions and eigenvalues for magnetic force calculations.
• Performing orbital-dependent magnetic force calculations.

Main Results:

• The combined method successfully quantifies GW self-energy effects on magnetic interactions.
• In ferromagnetic 3d elements, QSGW slightly reduces d bandwidth and enhances interactions.
• In antiferromagnetic transition-metal monoxides, QSGW significantly reduces interaction strengths by enlarging the electronic gap.
• A large coupling between e_g and 4s orbitals was identified in MnO.

Conclusions:

• The combination of magnetic force theory and QSGW is a powerful tool for studying magnetic materials.
• This approach provides new insights into the role of electronic correlations in magnetism.
• The findings pave the way for designing novel magnetic materials with tailored properties.