First-principles Study on the Magnetic, Half-metal and Thermoelectric Transport Properties of Inorganic-Organic Hybrid Compounds [C4N2H12][FeII4(HPO3)2(C2O4)3

Abstract

The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C4N2H12][FeII4(HPO3)2(C2O4)3] are investigated by using the full-potential linearized augmented plane wave (FPLAPW) method within density-functional theory (DFT) calculations. The density of states (DOS), the total energy of the cell and the spontaneous magnetic moment of [C4N2H12][FeII4(HPO3)2(C2O4)3] are calculated. The calculation results reveal that the low-temperature phase of [C4N2H12][FeII4(HPO3)2(C2O4)3] exhibits a stable ferromagnetic (FM) ground state, and we find that this organic compound is a half-metal in FM state. In addition, we have calculated antiferromagnetically coupled interactions, revealing the existence of antiferromagnetic (AFM), which is in agreement with the experiment. We have also found that [C4N2H12][FeII4(HPO3)2(C2O4)3] is a semiconductor in the AFM state with a band gap of about 0.40 eV. Subsequently, the transport properties for potential thermoelectric applications have been studied in detail based on the Boltzmann transport theory.