First-Principles Investigation of Zr-Based Equiatomic Quaternary Heusler Compounds Under Hydrostatic Pressure for
Xiaoli Yuan1, Sicong Liu1, Peng Wan1
1College of Mechanics and Engineering Science, Hohai University, Nanjing 210024, China.
Nanomaterials (Basel, Switzerland)
|December 10, 2025
Summary
Six Zr-based Heusler compounds show mechanical stability under high pressure. Their electronic and magnetic properties make them promising for spintronic applications.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Solid State Chemistry
Background:
- Heusler compounds are a class of intermetallic alloys with diverse physical properties.
- Zr-based equiatomic quaternary Heusler compounds are of interest for their potential in spintronics.
Purpose of the Study:
- Investigate the mechanical, electronic, and magnetic properties of six Zr-based equiatomic quaternary Heusler compounds.
- Analyze their behavior under hydrostatic pressure.
Main Methods:
- Employed first-principles calculations based on density functional theory (DFT).
- Studied the structural stability, electronic band structure, and magnetic characteristics.
Main Results:
- All six compounds exhibit mechanical stability up to 100 GPa.
- ZrVFeAl and ZrCrFeGe are half-metals; ZrVCoAl and ZrCrFeAl are spin gapless semiconductors (SGS).
- Half-metallic compounds maintain their properties under pressure, while SGS transition to half-metals or near-half-metals.
Conclusions:
- Zr-based Heusler compounds demonstrate robust mechanical and tunable electronic properties.
- These materials are excellent candidates for advanced spintronic devices.
Keywords:
electronic propertieshydrostatic pressuremagnetic propertiesquaternary Heusler alloysspin gapless semiconductors
