半金属硼钙石Fe3S4的居里温度和两个亚晶格间的交换能
The Curie temperature and exchange energy between two sublattices in half-metallic greigite Fe3S4
摘要：
对水热合成的硫砷铁矿（Fe_3S_4）进行了高温磁性测量。我们发现，硼硅矿的居里温度是显着低于其氧化铁对应物Fe3O4。较低的TC值（约677 K）的云英岩是在定量协议使用的交换能（3.25 meV）和自旋值的两个亚晶格，这是从高品质的纯云英岩样品的中子和磁化数据推断的计算。我们进一步表明，与一个有效的现场哈伯德能量Ueff = 1.16 eV，从头计算密度函数理论预测的晶格常数和两个亚晶格自旋与测量值接近完美的协议。参数Ueff = 1.16 eV确保Fe3S4是用于自旋电子学应用的优良半金属材料。
英文摘要：
High-temperature magnetic measurements have been carried out in hydrothermally synthesized greigite (Fe3S4). We show that the Curie temperature of greigite is significantly lower than that for its iron oxide counterpart Fe3O4. The lower TC value (about 677 K) of greigite is in quantitative agreement with that calculated using the exchange energy (3.25 meV) and the spin values of the two sublattices, which are inferred from the neutron and magnetization data of high-quality pure greigite samples. We further show that, with an effective on-site Hubbard energy Ueff = 1.16 eV, the lattice constant and two sublattice spins predicted from ab initio density-function theory are in nearly perfect agreement with the measured values. The parameter Ueff = 1.16 eV ensures Fe3S4 to be an excellent half-metallic material for spintronic applications.
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