The novel material based on strandberg-type hybrid complex (C6H10N2)2[Co(H2O)4P2Mo5O23]•6H2O: Experimental and simulations investigation on electronic, optical, and magnetocaloric properties

The hybrid Strandberg complex materials have attracted intensive interest due to their multifunctional properties. In this work, we report the electronic, optical, and magnetocaloric properties of the novel material (C6H10N2)(2)[Co(H2O)(4)P2Mo5O23]center dot 6H(2)O. First principle calculations based on the density functional theory (DFT) have been performed using full-potential linearized augmented plane waves (FP-LAPW). The crystals of (C6H10N2)(2)[Co(H2O)(4)P2Mo5O23]center dot 6H(2)O with triclinic structure were characterized by X-ray powder diffraction (XRD). The profiles of the density of states (DOS), the optical spectra including the real and imaginary part of the dielectric function, and the measured magnetocaloric properties were presented and analyzed in detail. The results found are in agreement with experimental measurements. As pertinent results, the compound presents a high absorption coefficient in the visible range. A systematic analysis of the experimental and theoretical results shows a good bandgap, a high optical property, and a low magnetocaloric effect which reveals promising original material in optoelectronic, and photovoltaic applications.