Abstrakt
Density functional theory (DFT)-based calculations were used to calculate the physical properties of the full Heusler compound Pd2MnSb. The WIEN2K code is used with various approximations, such as generalized Gradient approximation (GGA) and (GGA + U) potentials, to investigate the structural, electronic, and magnetic responses.
The unit volume cell is optimized to achieve the ground state energy level. The calculated band structure with both potentials confirms the metallic behavior of the selected compound, Pd2MnSb.
The total density of states is also calculated by using these potentials, which confirms their metallic behavior. The calculated partial density of state with GGA and GGA + U potentials confirmed the particular contribution of atoms.
We have calculated the magnetic properties with the GGA and GGA + U potentials to find out the total magnetic moment values that are suitable with the available experimental data. The calculated magnetic moments show that Pd2MnSb is a magnetized material.
These investigated properties show that Pd2MnSb has metallic magnetized characteristics and is perfectly suitable for the applications of mass storage devices as a ferromagnetic material.