Chemical bonding, magnetic and electronic properties, mechanical and dynamical stabilities of DyOs4P12 filled-skutterudite: DFT and QTAIM insight

DyOs4P12 is a ferromagnetic metal that has a very low Curie temperature of about 2 K. This work will offer a wide-ranging theoretical study complementary to experimental work on this compound. The found results have confirmed the mechanical stability of DyOs4P12 under slight mechanical strains and the elastic anisotropy analysis has shown that it is elastically isotropic. The analysis of the electronic band structure obtained using GGA + U + SOC has shown that it has a metallic behavior and has confirmed its strong ferromagnetic behavior, which is mainly due to Dy-atoms. The estimate of Curie temperature by MFA and SPR-KKR has given a value very close to that found experimentally. The exchange coupling parameters Jij have been analyzed to explain the origin of the ferromagnetic behavior of this compound. The analyses of bonding and non-covalent interactions using respectively QTAIM and NCI methods have shown the absence of weak interactions of vdW-type and the presence of strong repulsive interactions mainly localized between Dy and Os. The different natures of bonds between different atoms have been identified by the electron density and its Laplacian at bond critical points. The dynamical study has confirmed the dynamical stability of DyOs4P12 in the ground state, which allows to deduce that it keeps its filled-skutterudite structure even at 0 K.