DFT-based first-principles simulations are performed to analyze the Sc2ZrAl full-Heusler alloy. Structural analysis confirms the stability of both the normal and inverse configurations, with slight variations in the lattice parameters. Electronic structure calculations show a metallic character with significant spin polarization (up to 16.42 % with SCAN) in the normal phase, making it a strong candidate for spintronic applications. Magnetic analysis shows a total magnetic moment of 3.15 μB (SCAN) in the normal structure and a resurgence of magnetization in the inverse phase (2.82 μB) under GGA + U. The alloy exhibits mechanical stability with a high bulk modulus (80.22 GPa) and a ductile nature. Thermodynamic analysis shows that the entropy and specific heat increase with temperature and the free energy is negative, indicating a favorable thermal behavior. Ab initio molecular dynamics simulations confirm the thermal stability up to 900 K. These results point to promising applications in magnetic, spintronic, and energy-related technologies.

Title

Solid State Communications

Publisher

ELSEVIER

Publisher Country

United Kingdom

Indexing

Thomson Reuters

Impact Factor

2.1

Publication Type

Both (Printed and Online)

Volume

404

Year

2025

Pages

11