The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C4N2H12][FeoI （HP03）2 （（72 04）3] are investigated by using the full-potential linearized augmented plane wave （F...The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C4N2H12][FeoI （HP03）2 （（72 04）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][FeII （HP03）2 （C2 04）3] are calculated. The calculation results reveal that the low-temperature phase of [C4N2H12][FeII （HP03）2（C204）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 [C4N2HI2][Fe4II （HP03）2（C204）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.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No.11104231
文摘The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C4N2H12][FeoI （HP03）2 （（72 04）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][FeII （HP03）2 （C2 04）3] are calculated. The calculation results reveal that the low-temperature phase of [C4N2H12][FeII （HP03）2（C204）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 [C4N2HI2][Fe4II （HP03）2（C204）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.
