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首页> 外文期刊>Computers, Materials & Continua >Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe_2O_4 and ThFe_2O_4: Ab Initio Investigation
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Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe_2O_4 and ThFe_2O_4: Ab Initio Investigation

机译：新型稀土半金属材料AcFe_2O_4和ThFe_2O_4的电子结构和磁性能：从头算研究

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摘要

Electronic structure and magnetism of the rare-earth metals Ac and Th doped Fe_3O_4 Fe_(1-x)Re_xFe_(2-y)Re_yO_4(Re=Ac, Th; x=0, 0.5, 1; y=0, 0.5, 1.0, 1.5, 2.0) are investigated by first-principle calculations. AcFe_2O_4, FeAc_2O_4 and ThFe_2O_4 are found to be Ⅱ B-type half-metals. The large bonding-antibonding splitting is believed to be the origin of the gap for AcFe_2O_4, FeAc_2O_4 and ThFe_2O_4, resulting in a net magnetic moment of 9.0μ_B, 4.0μ_B and 8.1μ_B, respectively, compared with 4.0μ_B of Fe_3O_4. Also, the conductance of AcFe_2O_4 and ThFe_2O_4 are both slightly larger than that of Fe_3O_4. It can be predicted that the new rare-earth half-metals AcFe_2O_4 and ThFe_2O_4 have wider application ground in spin electronic devices due to their larger magnetoresistance and higher conductivity than that of Fe_3O_4. The half-metallic feature can be maintained up to the lattice contraction of 8%, 3% and 4% for Fe_3O_4, AcFe_2O_4 and ThFe_2O_4, respectively.
机译：稀土金属Ac和Th掺杂的Fe_3O_4 Fe_（1-x）Re_xFe_（2-y）Re_yO_4（Re = Ac，Th; x = 0，0.5，1; y = 0，0.5，1.0）的电子结构和磁性（1.5、2.0）通过第一原理计算进行研究。发现AcFe_2O_4，FeAc_2O_4和ThFe_2O_4为ⅡB型半金属。大的键合-反键合分裂被认为是AcFe_2O_4，FeAc_2O_4和ThFe_2O_4的间隙的起源，与Fe_3O_4的4.0μB相比，净磁矩分别为9.0μB，4.0μB和8.1μB。另外，AcFe_2O_4和ThFe_2O_4的电导率都比Fe_3O_4的电导率稍大。可以预见，由于新型稀土半金属AcFe_2O_4和ThFe_2O_4比Fe_3O_4具有更大的磁阻和更高的电导率，因此在自旋电子器件中具有更广阔的应用前景。对于Fe_3O_4，AcFe_2O_4和ThFe_2O_4，半金属特征可以分别维持到8％，3％和4％的晶格收缩率。

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