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First Principle Calculation of Electric and Magnetic Properties for New Half-metal Fe2ScO4
Jun Liu*,Xin-qiang Wang,Yu Liu,Hui-ning Dong
Author NameAffiliationE-mail
Jun Liu* College of Mathematics and Physics, Chongqing University, Chongqing 400030, China; Institute for Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China liujun@cqupt.edu.cn 
Xin-qiang Wang College of Mathematics and Physics, Chongqing University, Chongqing 400030, China  
Yu Liu Institute for Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China  
Hui-ning Dong Institute for Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China  
Abstract:
The new half-metals Fe2ScO4 and FeSc2O4 were designed and their spinel structures were optimized based on the first-principle pseudo-potential method. Their electric and magnetic properties including molecular magnetic moments and electronic structures were calculated and analyzed, and then were compared with those of Fe3O4. The calculation showed that Fe2ScO4 and FeSc2O4 were both new ferromagnetic II B-type half-metals, but Fe3O4 was ferrimagnetic. The molecular magnetic moment of Fe2ScO4 is about 7.28 1B, which is much larger than the 4.0 1B of Fe3O4 and 3.96 1B of Fe2ScO4. The molecular magnetic moment of Fe2ScO4 mainly came from the spin-polarization of Fe3d electrons. Also, the conductance of Fe2ScO4 was a little larger than that of Fe3O4. For Fe2ScO4, the average electronic structure of Sc on A-sites wasSc+3s23p43d2 and that of Fe on B-sites was Fe2+t2g3↑"tg2↑"t2g↓. It can be predicted that the new half-metal Fe2ScO4 has wider application ground in spin electronic instruments because of its larger magnetoresistance compared to Fe3O4 and FeSc2O4.
Key words:  Fe2ScO4, Fe2ScO4, Half-metal, Electronic structure, Molecular magnetic moment
FundProject:
新半金属Fe2ScO4磁电性能的第一原理计算
刘俊*,王新强,刘宇,董会宁
摘要:
应用基于密度泛函理论的第一原理赝势法设计了具有尖晶石结构的新半金属材料Fe2ScO4和FeSc2O4,并对它们进行了几何结构优化.详细计算并分析了它们Fe2ScO4和FeSc2O4的分子磁矩、电子结构等磁电性能,并与Fe3O4的磁电性能进行了比较.结果表明,Fe2ScO4和FeSc2O4均是新发现的典型的铁磁性II B型半金属,而Fe3O4则具有亚铁磁性.Fe2ScO4的分子磁矩为7.14 μB,远大于Fe3O4的4.0 μB和FeSc2O4的3.96 μB.Fe2ScO4具有较高分子磁矩的主要原因是在O2p和Fe3d杂化轨道作用下,Fe3d电子高度自旋极化并且局域化.Fe2ScO4中心离子的平均电子结构近似为,A位Sc:Sc+3s23p43d2和B位Fe:Fe2+t2g3"eg2"t2g#. 通过分析,预测Fe2ScO4比Fe3O4和FeSc2O4具有更大的室温磁电阻以[Ca24Al28O64]4+·4O-(C12A7-O-)为催化剂,在流动反应器中研究了苯羟基化合成苯酚的转化率以及苯酚的选择性.苯的转化率随反应温度增加而增加,苯酚的选择性与温度及反应物的组成有关.此外还通过XRD、EPR和FT-IR对催化剂的结构,表面及内部物种进行了考察.结果表明,C12A7-O-的电正性骨架结构在反应前后几乎没有任何差别,样品内部有部分O-和O2-在反应后转化为OH-.中性物种及负离子中间体分别由Q-MS和TOF-MS所检测.
关键词:  Fe2ScO4,FeSc2O4,半金属,电子结构,分子磁矩
DOI:10.1088/1674-0068/20/03/291-296
分类号: