3D Topological Inorganic Electrides: Screening, Properties, and Applications

Area of Science:

• Quantum Materials Science
• Solid-State Physics
• Materials Chemistry

Background:

• Low-dimensional topological inorganic electrides are well-studied.
• Three-dimensional (3D) inorganic electrides with interstitial electron networks are largely unexplored.
• This gap limits the discovery of new quantum materials and phenomena.

Purpose of the Study:

• To identify and characterize novel 3D inorganic electrides.
• To investigate their magnetic and topological properties.
• To explore their potential applications in catalysis and quantum technologies.

Main Methods:

• First-principles calculations were employed to predict and analyze material properties.
• Systematic search within the rare-earth hydride family was conducted.
• Analysis included magnetic ordering, topological state identification, and electronic structure.

Main Results:

• Twelve 3D inorganic electrides were identified, with nine being novel discoveries.
• Diverse magnetic behaviors (ferromagnetic and antiferromagnetic) were observed.
• Rich topological states (nodal points, nodal lines) and surface states (Fermi arcs, drumhead states) were found.
• Significant Berry curvature and anomalous Hall conductivity (939 S cm⁻¹) were predicted.
• Ultralow work functions (2.6–3.9 eV) on rare-earth surfaces were calculated.
• Formation of quasi-2D electron gas under electric fields was demonstrated.
• Potential for N₂ activation and enhanced ammonia synthesis was highlighted.

Conclusions:

• This study introduces a new class of 3D inorganic electrides as a promising platform for quantum materials research.
• These materials exhibit unique topological electronic structures and magnetic properties.
• Their ultralow work functions offer potential for catalytic applications, particularly in ammonia synthesis.
• The findings pave the way for exploring advanced quantum phenomena and functional materials.