Co50Fe25-xMnxSi25系列合金的结构、磁性和半金属性研究

利用实验和能带计算相结合的方法,对介于两种预期的半金属Heusler合金Co₂FeSi和Co₂MnSi间的四元合金Co₅₀Fe_25-xMn_xSi₂₅的晶体结构、磁性、能带结构和半金属性进行了研究.采用考虑库仑相互作用的的广义梯度近似方法计算了系列合金的能带结构,通过与实验结果进行对比,揭示了成分变化过程中合金分子磁矩及原子磁矩的变化规律.研究发现, 关键词： 磁性 半金属 Heusler合金     

封面故事

在磁性马氏体结构相变研究中,元素替代是对材料相变温度调控的一个有效方法.替代过程中不同原子配置下的化学键合作用势必影响体系的相稳定性.因此,研究体系化学键强度的变化成为理解相变温度变化的有效途径.电子定域函数(ELF)可以反映不同原子成键时的电子对分布情况,而成为直观而定量地描述各类化学键成键状态及变化的有力     

Structural,magnetic properties,and electronic structure of hexagonal FeCoSn compound

The structural, magnetic properties, and electronic structures of hexagonal Fe Co Sn compounds with as-annealed bulk and ribbon states were investigated by x-ray powder diffraction(XRD), differential scanning calorimetry(DSC), transmission electron microscope(TEM), scanning electron microscope(SEM), magnetic measurements, and first-principles calculations. Results indicate that both states of FeCoSn show an Ni_2In-type hexagonal structure with a small amount of FeCo-rich secondary phase. The Curie temperatures are located at 257 K and 229 K, respectively. The corresponding magnetizations are 2.57 μB/f.u. and 2.94 μB/f.u. at 5 K with a field of 50 kOe(1 Oe = 79.5775 A·m~(-1)). The orbital hybridizations between 3 d elements are analyzed from the distribution of density of states(DOS), showing that Fe atoms carry the main magnetic moments and determine the electronic structure around Fermi level. A peak of DOS at Fermi level accounts for the presence of the FeCo-rich secondary phase. The Ni_2In-type hexagonal FeCoSn compound can be used during the isostructural alloying for tuning phase transitions.     

Possible Martensitic Transformation in Heusler Alloy Pt_2MnSn from First Principles

Using density functional theory calculations, we investigate the tetragonal distortion, electronic structure and magnetic property of Pt_2 Mn Sn. The results indicate that, when the volume-conserving tetragonal distortion occurs, the energy minimum appears at c/a(6 = 0.84, and the energy difference between the minimum and cubic phase is as high as 107 me V/f.u. Thus from the point of view of thermodynamics, martensitic transformation may occur in Pt_2 Mn Sn with decreasing the temperature. The electronic structure of its cubic and martensitic phases also approves this. Moreover, both the cubic and tetragonal phases of Pt_2 Mn Sn are ferromagnetic structures and their total magnetic moments are 4.26 μ_B and 4.12 μ_B, respectively.     

Pr2Fe14B/α-Fe型纳米稀土永磁材料的高温磁性能研究

通过熔体快淬的方法制备出Pr9-xDyxFe86B5和Pr9-xDyxFe84.4-yCoyGa1Mn0.6B5(x=0～2.0;y=0～15)薄带样品,利用X射线衍射和振动样品磁强计进行了相成分分析和磁性能研究.对不同成分的样品磁性能进行分析比较,发现用Co替代Fe、用Dy替代Pr可以明显改善Pr2Fe14B/α-Fe型纳米复合稀土永磁材料的室温和高温磁性能.适当的Co和Dy联合添加时,材料表现出很好的高温永磁性能,其中Pr8Dy1Fe76.4Co8Ga1Mn0.6B5样品在550 K时仍具有5.0 MGOe的最大磁能积,显示出很好的高温应用前景.     

Heusler型X_2RuPb(X=Lu,Y)合金的反带结构和拓扑绝缘性

采用第一性原理的计算方法,在不同条件下对Heusler型X2RuPb(X=Lu,Y)体系的电子结构展开研究.计算结果表明,这些合金在适当晶格变形或掺杂条件下,能够具有真正的拓扑绝缘体特性.杂化作用和自旋-轨道耦合作用都对材料产生"反带"结构发挥作用.但是针对不同成分所构成的材料,它们各自所起作用的程度有所不同,二者可以相辅相成.利用替换掺杂和四角变形双重调控方式可以更理想地进行"反带"结构调控进而获得理想的拓扑绝缘体,这对于材料的实际制备具有重要意义.     

CuHg_2Ti型Ti_2Cr基合金的电子结构、能隙起源和磁性研究

利用第一性原理计算方法,研究了CuHg2Ti结构下Ti2CrK(K=Sb,Ge,Sn,Sb,Bi)系列合金的电子结构、能隙起源和磁性.研究发现:Ti2CrK(K=Si,Ge)合金是普通半导体材料;Ti2CrK(K=Si,Bi)合金是亚铁磁性半金属材料,其半金属性能隙受到Sb和Bi原子s态的直接影响;Ti2CrSn合金是完全补偿的亚铁磁性半导体.基于Ti2CrSn合金两个自旋方向上的能隙起源不同,通过Si和Ge替换掺杂同族Sn元素调制能隙的宽度,获得了完全补偿亚铁磁性自旋无能隙材料;通过Fe和Mn替换掺杂过渡族Cr元素获得了一系列半金属材料.Ti2Cr1-xFexSn和Ti2Cr1-xMnxSn合金都具有亚铁磁性.所研究的这些半金属性合金的分子磁矩Mtotal与总的价电子数Zt服从Mtotal=Zt-18规则.     

La-doped BiFe03： Synthesis and multiferroic property study

A new sol-foam-gel method was developed to fabricate La-doped BiFeO3 muttiferroic materials. It was demonstrated that a gradual increase in the content of La-doped into BiFeO3 results in its structure changing from rhombohedral to orthorhombic. A study of other property changes indicates that La-doping in BiFeO3 enhances its ferromagnetism and ferroelectricity. A temperature-dependent magnetization study suggests that the magnetic property of La-doped BiFeO3 samples varied from antiferromagnetic to ferromagnetic as the content of La-doped into BiFeO3 increased from 0 to 20%. Unique temperature-dependent zero field cooling （ZFC） and field cooling （FC） magnetization behaviors were observed in 15% La-doped BiFeO3 -- its ZFC temperature-dependent magnetization being ferromagnetic and its FC temperature- dependent magnetization being antiferromagnetic. A possible mechanism of such an interesting M-T behavior is discussed.     

Giant Magneto-Impedance of Co50Ni22Ga28 Alloy with High Chemical Ordering

The microstructure of CosoNi22Ga28 ribbon with the L10 structure is examined. The band-like morphology is observed. These bands with the width in a range of 40-200 nm appear along the transverse direction of the ribbon. The giant magnetoimpedance （GMI） effect in this alloy is measured. The results show that Co5oNi22Ga28 exhibits a sharp peak of the GAI effect. The maximum GAH ratio up to 360% is detected. The GMI effect measured versus temperature shows large jumps of the magnetoimpedance amplitude at the reversal martensitic transformation temperature 240℃ and Curie temperature 375℃C respectively. The jump ratios of the magnetoimpedance amplitude examined at these temperatures are about 5 and 10, respectively.