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First-principles Study on the Magnetic,Half-metal and Thermoelectric Transport Properties of Inorganic-Organic Hybrid Compounds [C_4N_2H_(12)][Fe_4~Ⅱ(HPO_3)_2(C_2O_4)_3]
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作者 李艳丽 张典娜 《Communications in Theoretical Physics》 SCIE CAS CSCD 2013年第8期233-239,共7页
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
关键词 FIRST-PRINCIPLES density-functional theory HALF-METAL thermoelectric property
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