Relativistic effects on the magnetic shielding in solids: First-principles computation in a plane wave code

Area of Science:

• Solid-state physics
• Quantum chemistry
• Computational materials science

Background:

• Density functional theory (DFT) with plane waves is accurate for lighter elements.
• Relativistic effects become significant for heavier atoms, limiting DFT accuracy.
• Accurate magnetic shielding calculations are crucial for understanding material properties.

Purpose of the Study:

• To implement and derive Zeroth-Order Regular Approximation (ZORA) relativistic corrections for magnetic shielding.
• To enhance the accuracy of magnetic shielding computations in materials containing heavy atoms.
• To provide a robust computational tool for materials science research.

Main Methods:

• Derivation and implementation of ZORA relativistic terms within DFT.
• Inclusion of external magnetic fields and internal nuclear magnetic dipoles.
• Application within a plane wave basis set and periodic boundary conditions.
• Utilizing the open-source Abinit code for calculations.

Main Results:

• Successfully implemented ZORA-corrected magnetic shielding calculations.
• Demonstrated accurate predictions for magnetic shieldings in various systems.
• Validated the method on heavy-atom-light-atom systems, specifically III-V semiconductors like AlSb.

Conclusions:

• The ZORA relativistic correction significantly improves magnetic shielding calculations for heavy elements.
• The implemented method provides a reliable framework for studying magnetic properties in diverse solid-state materials.
• This advancement is particularly beneficial for understanding semiconductors and other materials with heavy constituents.