Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: structural, electronic, mechanical, and thermodynamics properties

We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum formation energy of 29.90eV. The compounds is brittle and mechanically stable, having checked out with the Pugh criteria. B/G ratio for N2CaNa is 4.766 as computed in Tab.2, hence the material is ductile. N2CaNa alloy is ductile in nature. Debye model correctly predicts the low temperature dependence of heat capacity, which is proportional to the debye T3 law. Just like the Einstein model, it also recovers the Dulong-Petit law at high temperatures, suggests thermodynamic stability of the compounds at moderate temperatures. The results demonstrate potential for applications in spintronics, structural engineering, and other fields requiring materials with tailored properties.