Investigating the magneto‐electronic, structural, mechanical, and thermodynamic properties of filled skutterudite NdRu4Sb12 and EuRu4Sb12: A first‐principles perspective

Abstract The computational approaches are valuable in predicting the ground state properties of crystalline material. In this study, using the density functional theory, different physical properties of filled skutterudite NdRu 4 Sb 12 and EuRu 4 Sb 12 have been examined. The structural optimization signifies that both the materials are most stable in the ferromagnetic phase and have a lattice constant of 9.27 and 9.39 Å, respectively, which are comparable with already reported results. The spin‐polarized band structure reveals that these materials are metallic for both types of spin electrons. The low density of states around the Fermi level of the spin minority channel corresponding to the significant density of states at the Fermi level of the majority spin channel signifies the presence of high spin‐polarization. The Nd and Eu‐based materials possess a magnetic moment of 3.58 and 6.78 , respectively. The non‐negative elastic constants satisfying the Born stability criteria corroborate the mechanical stability of the materials. Furthermore, we have computed thermodynamic properties like Specific heat, Debye temperature, so on and studied their temperature and pressure dependence.