Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Chemistry

Background:

• Maximally-localized Wannier functions (MLWFs) are crucial for material property calculations due to their efficiency and localization.
• Projectability-disentangled Wannier functions (PDWFs) offer an automated approach to construct MLWFs for occupied and unoccupied bands.

Purpose of the Study:

• To extend the applicability of PDWFs to magnetic systems and systems with spin-orbit coupling.
• To enhance the robustness and reliability of PDWF construction through an extended protocol.
• To implement these extensions in automated workflows for efficient material property calculations.

Main Methods:

• Extended the PDWF approach to incorporate magnetic systems and spin-orbit coupling.
• Developed an automated workflow for PDWF construction.
• Introduced an extended protocol for PDWF projectors, including additional hydrogenic atomic orbitals when necessary.

Main Results:

• Achieved over 98% success rate in accurate Wannier-function interpolations across a diverse set of 200 materials.
• Demonstrated high accuracy (average band distance < 20 meV) up to 2 eV above the Fermi level or conduction band minimum.
• Showcased a 100% success rate when considering bands up to 1 eV above these energy levels.

Conclusions:

• The extended PDWF protocol reliably constructs accurate Wannier functions for magnetic materials and those with spin-orbit coupling.
• Automated workflows incorporating the enhanced PDWF method significantly improve the efficiency and accuracy of material property calculations.
• This advancement broadens the scope of Wannier function applications in condensed matter physics and materials science.