DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy

The structural, elastic, electronic, magnetic, and thermodynamic properties of the all-Heusler Pd2CrGe alloy are investigated using the full-potential linearized augmented plane wave method based on density functional theory. The results show that the Pd2CrGe compound is more stable in the Cu2MnAl type structure compared to the Hg2CuTi type and more stable in the ferromagnetic (FM) state than in the paramagnetic (PM) state. The calculated cohesive energies confirm this result. The structural, electronic, magnetism, and elastics properties, were calculated and analyzed in the Cu2MnAl type in the ferromagnetic ground state. The calculated lattice constant is in good agreement with the available structural data. The band structure and the calculated densities of states (DOS) of this alloy show a metallic behavior. This result was demonstrated by three approaches (GGA, GGA + U, and TB-mBJ). Near the Fermi level, the energy is mainly occupied by Pd-4d and Cr-3d electrons. The calculated total magnetic moment of 3.62 mu(B) is not in agreement with the value of 6 mu(B) of the Slater-Pauling rule. The calculated values of the elastic constants follow the criteria of mechanical stability. The mechanical results show a ductile character. Using the quasi-harmonic Debye model has been employed to study the pressure and temperature-dependent thermodynamic properties of Pd2CrGe.

Automated summary

The all-Heusler Pd2CrGe alloy was studied regarding its structural, elastic, electronic, magnetic, and thermodynamic properties using density functional theory. The results showed that it is more stable in the Cu2MnAl structure and has ferromagnetic behavior. The alloy demonstrated metallic behavior with mainly occupied Pd-4d and Cr-3d electron states near the Fermi level.