Electronic structure of the PrNiBi half-Heusler system based on the σGGA + U method

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Materials Science

Background:

• Half-Heusler compounds are a class of materials with diverse electronic and magnetic properties.
• Understanding the interplay between electronic structure and magnetic ordering is crucial for designing novel materials.

Purpose of the Study:

• Investigate the electronic structure and magnetic properties of Pr-Ni-Bi half-Heusler systems.
• Explore the influence of on-site electron-electron interactions on the material's properties.
• Assess the potential for topological state occurrence.

Main Methods:

• Density functional theory (DFT) calculations.
• Utilized the sigma generalized gradient approximation (σ GGA) plus the on-site Coulomb interaction (U) scheme.
• Analyzed band structure and magnetic moments.

Main Results:

• The Pr-Ni-Bi system exhibits an antiferromagnetic ground state, contrary to predictions based on Slater-Pauling behavior.
• Localized Pr-f electrons are identified as the cause of the antiferromagnetic ordering.
• Band inversion was observed by increasing the effective U parameter, indicating potential topological properties.

Conclusions:

• The electronic and magnetic properties of Pr-Ni-Bi half-Heusler systems are significantly influenced by localized Pr-f electrons.
• The system shows promise for hosting topological states, warranting further investigation.
• The findings challenge simple Slater-Pauling predictions for this class of materials.