Crystal Field Splitting, Structural, Mechanical, Electronic, and Magnetic Properties of Spinel-Type Structure Compounds NiRh2S4 and RhNi2S4.

Two unique spinel compounds of type NiRh2S4 and RhNi2S4 crystal structure with chemical formula AB2X4 (A = Ni, Rh; B = Rh, Ni; and X = S) are chosen for the first time due to their importance in catalyst reactions and interesting physical properties to explore their structural, mechanical, electronic, and magnetic properties. First principle treatment has been implemented for the above-mentioned compounds with full potential linearized augmented plane wave plus local orbital methods (FPLAPW + LO) within the exchange correlation potentials range of state of the art density functional theory (DFT). The results obtained for the structural properties of these compounds using GGA approximation are compared with already available experimental results in the literature. Our spotted lattice constants for NiRh2S4 and RhNi2S4 are found to be consistent with experiment. Additionally we have also implemented the GGA + U potential for the improvements of electronic and magnetic characteristics of the compounds under investigation. Centered on the magneto-electronic properties, these compounds are metallic and paramagnetic in nature. Moreover, the crystal field splitting and the elastic properties of NiRh2S4 and RhNi2S4 are also discovered. The studies reveal that these compounds are elastically stable and ductile in character. Metallic characteristics and paramagnetic behavior of the compounds under observation predict their importance in spintronic and acoustical devices. [ABSTRACT FROM AUTHOR]