MgB_2超导体输运特性的研究

文中对 Mg B2 超导体的制备过程 ,对其同位素效应、电阻率、I- V曲线、热电势、电导涨落效应、能隙、霍尔效应、热重 -差热分析实验等输运特性进行了较全面的综述 ,并讨论了在 Mg B2 超导体基础上的元素替代效应。     

ZnS(111)表面掺杂Mn的电子结构和磁性的第一性原理研究

应用基于密度泛函理论的第一性原理,研究Mn原子掺杂在ZnS(111)表面的电子结构和磁性.对于单原子的掺杂组态,替位表面第一层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.体系总磁矩取决于Mn原子的局域环境.而对于双掺杂组态,当Mn与Mn之间呈短程铁磁耦合作用时体系最稳定.这可由Mn原子和近邻S原子的p-d杂化作用解释.此时,体系的居里温度估算值为469 K,明显高于室温,具有理论指导意义.Mn原子和受主半导体之间的相互作用是自旋极化产生的主要原因.计算结果表明,该掺杂材料可以很好的用来制作稀磁半导体,具有良好的应用前景.     

Mn掺杂ZnS(110)表面的电子结构和磁性

采用基于密度泛函理论的第-性原理方法,研究Mn掺杂ZnS(110)表面的电子结构和磁性.计算分析不同掺杂组态的几何参数、形成能、磁矩、电子态密度以及电荷密度.结果表明:单个Mn原子掺杂,替位于表面第二层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.对于两个Mn原子的掺杂,当Mn与Mn之间呈反铁磁耦合时体系最稳定.体系的总磁矩和自由Mn原子的磁矩差别很小,但是Mn原子的局域磁矩却依赖于Mn原子的3d态和近邻S原子的3p态的杂化作用,即受周围S原子环境的变化影响较大.此外,分析电荷密度图得出Mn原子替换Zn原子后与S原子形成了更强的共价键.     

μ+ SR studies on pure MnF2 and site-diluted (Mn0.5Zn0.5)F2SR studies on pure MnF2 and site-diluted (Mn0.5Zn0.5)F2

Positive muon spin rotation and relaxation measurements have been carried out on the antiferromagnets, pure MnF₂ and site-diluted (Mn_0.5Zn_0.5)F₂, above and below the Néel temperature T_N using single-crystal specimens. Two different muon signals have been found in the pure MnF₂; with the precession frequency υ_A for the site A and υ_B for the site B measured in zero external magnetic field at T=5 K. We propose a picture that the signal from the A site represents the “muonium” state, and discuss the characteristic features of muonium in magnetic materials. The spin relaxation rate 1/T₁, measured in zero external field, decreases rapidly with decreasing temperature below T_N. The mechanism of the spin relaxation above T_N is explained by the exchange fluctuations of the Mn moments, while below T_N by the Raman scattering of spin waves. At the same normalized temperature T/T_N, 1/T₁ observed in the diluted (Mn_0.5Zn_0.5)F₂ is significantly larger than that in the pure MnF₂ below T_N. The difference between the pure and diluted systems is related to the large spectral weight of low-energy magnons in (Mn_0.5Zn_0.5)F₂ found by neutron scattering.     

非传统超导PuCoGa5晶体结构和电子性质的密度泛函理论研究

基于密度泛函理论的全势能线性缀加平面波方法（FLAPW）,采用局域自旋密度近似（LSDA）及LSDA+U方法报道了Pu基超导体系PuCoGa₅的晶格参数,原子占位和电子性质.LSDA+U方法不仅考虑Pu-5f而且考虑了Co-3d的库伦排斥作用U和Hund交换相关作用J.结果表明LSDA+U在同时考虑Pu和Co的强关联作用时晶格参数和原子占位与相关理论和实验数据吻合较好,特别是PuCoGa₅中Pu-5f的强定域特征尤其是自旋向下的电子.此外,Pu-5f与Co-3d电子的轨道杂化明显强于Ga-4p电子.     

纳米晶稀土复合氧化物Dy_(0.5)Sr_(0.5)CoO_(3-Y)的光谱特性研究

研究了纳米晶Dy0 5 Sr0 5 CoO3 Y 的光谱特性 ,结果表明 :当晶粒尺寸减小至纳米量级时 ,发射光谱的激子峰波长蓝移 ;XRD ,FTIR谱表明 ,与体材料相比 ,纳米晶的衍射峰宽化 ,纳米晶的红外谱带大劈裂和宽化 ,表现为纳米尺寸量子化效应。     

Ni0.5Zn0.5Fe2O4磁流体相变稳定性及黏度特性实验研究

为使Ni0.5Zn0.5Fe2O4磁流体作为一种新型液压介质,以解决液压元件因介质低温环境黏度特性差而导致的失效问题,需研究磁流体液-固相变黏度特性.用46号低温液压油为参考,采用两步法制备满足液压介质黏度特性的磁流体样品,研究分散剂、基液、磁性颗粒粒径及磁场对磁流体液-固相变稳定性的影响.得出选用质量分数3.5％～6...     

BnTi(n=1-12)团簇的结构, 电子性质和磁性

利用密度泛函理论广义梯度近似方法得到了BnTi(n=1-12)团簇的基态结构, 并讨论了电子性质和磁性质. 结果表明, n≤5 时, BnTi 基态结构呈平面或准平面, n>5 时, Ti 原子倾向于与较多的B 原子成键而呈三维结构. 由二阶能量差分得出B3Ti, B5Ti, B10Ti 为幻数团簇. Mulliken 布居分析显示BnTi 团簇中电荷由Ti 原子向近邻B 原子转移且以共价键与离子键共存; 除BTi 磁矩为5 μB 外, 其余团簇磁矩处于0-2 μB 之间; 团簇总磁矩主要由Ti 原子的3d 轨道和个别B 原子提供. B3Ti和B7Ti 团簇中, B 原子表现为反铁磁性.     

BnTi(n=1-12)团簇的结构, 电子性质和磁性

利用密度泛函理论广义梯度近似方法得到了BnTi(n=1-12)团簇的基态结构, 并讨论了电子性质和磁性质. 结果表明, n≤5 时, BnTi 基态结构呈平面或准平面, n>5 时, Ti 原子倾向于与较多的B 原子成键而呈三维结构. 由二阶能量差分得出B3Ti, B5Ti, B10Ti 为幻数团簇. Mulliken 布居分析显示BnTi 团簇中电荷由Ti 原子向近邻B 原子转移且以共价键与离子键共存; 除BTi 磁矩为5 μB 外, 其余团簇磁矩处于0-2 μB 之间; 团簇总磁矩主要由Ti 原子的3d 轨道和个别B 原子提供. B3Ti和B7Ti 团簇中, B 原子表现为反铁磁性.     

四元Heusler合金VFeScP/Ag(100)异质结的结构、磁性以及电子性质

基于密度泛函理论的第一性原理计算,研究了四元Heusler合金VFeScP/Ag(100)异质结的ScP-Ag、VFe-Ag、FeFe-Ag、VV-Ag、ScSc-Ag和PP-Ag这6种原子端面的结构、原子磁性、态密度和自旋极化。结果表明,由于界面原子复杂的相互作用,界面原子层呈现不同程度不平整,从而可能加剧界面层的电子散射。与块体相比,界面原子的配位数变化引起的d电子局域性和磁直接交互的共同作用,导致了的界面原子复杂的磁行为。电子态密度研究发现,原来块体中的高自旋极化率已经被破坏。最大的自旋极化率出现在ScSc-Ag异质结构中,约为53%,预测在自旋阀中有一定的应用潜力。     

Fabrication, Structural and Magnetic Properties for Aligned MnBi

MnBi compound is fabricated under a magnetic field of 1 T, and the c-axis of hexagonal MnBi crystal is aligned parallel to the magnetic field direction. The saturation magnetization Ms decreases with the increase of temperature. At temperatures below 20OK, the coercive field Hc is about 150Oe, while the coercive field Hc increases with temperature above 200K. From 200K to 300K, the remnant magnetization Mr and the Mr/Ms increase with the temperature. Below 200K, Mr and Mr/M8 reach roughly a constant value. However, there is an abnormal increase at 100 K in He, Mr and Mr/Ms, which comes from a spin-reorientation in MnBi. Magnetization results show the spin-reorientation for MnBi at about 91 K due to the variations of the anisotropy constants.     

Structural, magnetic and electrochemical studies on LiCo0.5Fe0.5O2

LiCo_0.5Fe_0.5O₂ was prepared by sol–gel method. The sample had spinel, cubic and hexagonal phases up to 873 K and a single hexagonal phase above 1,073 K. The magnetic properties were studied at room temperature and at 77 K. The large coercivities observed for the samples annealed at 1,073 and 1,273 K show that these samples do not exhibit a simple antiferromagnetic ordering. From the Mössbauer and magnetization measurements, it is concluded that the hexagonal phase is only an antiferromagnet. The above results clearly demonstrate that the simple aqueous-based sol–gel process developed in this work provides a viable method to synthesize the fine cuboidal particles that display discharge capacity as high as ≈165 mAh/g, which is higher than the value obtained by M. Holzapfel et al. (Holzapfel M, Schreiner R, Ott A, Electrochim Acta 46:1063, 2001) for their samples synthesized by using the ion exchange method. This work suggests that the approaches based on solution chemistry are viable processes for synthesizing good quality electrode material.     

Magnetic and Transport Properties of Tm2Co7B3 Compound

Magnetic and transport properties of Tm₂Co₇B₃ compound have been studied. This compound crystallizes in the hexagonal Ce₂Co₇B₃ type structure. The coercivity (H _c) of the compound was determined from hysteresis measurements in fields up to 4 T. The temperature dependence of coercivity has been explained by a thermally activated process of domain wall motion. The resistivity at low temperatures shows a T ² dependence. At higher temperatures the resistivity is not a linear function of temperature, which indicates an electron-phonon interaction in the presence of a small s-d scattering.     

Mn(SiO2)3(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质及磁性

基于密度泛函理论中的广义梯度近似系统研究M_n(SiO₂)₃(M=Fe,Co,Ni;n=1-3)团簇的几何结构、光电性质和磁学性质.结果表明:Fe,Co原子相对于Ni原子更易于在(SiO₂)₃团簇上聚集;通过分析团簇的分裂途径及其产物,发现稳定性较好的氧化硅是一种很好的用于负载过渡金属"岛膜"的载体材料;M_n(SiO₂)₃团簇的能隙恰好位于近红外光谱范围内.通过磁性分析发现,该复合团簇的磁矩主要局域在过渡金属原子周围,而且,Fe₂(SiO₂)₃和Co₃(SiO₂)₃具有相对较大的磁矩,这主要源于过渡金属原子的d轨道间相互耦合.能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景.     

Electrical and structural properties of (Pb0.5Fe0.5)Sr2(RE0.5Ca0.5)Cu2Oz (RE: rare-earth element)

(Pb_0.5Fe_0.5)Sr₂(Y_0.5Ca_0.5)Cu₂O_z is known to have so-called “1-2-1-2” crystallographic structure which is one of typical structures of high-temperature superconducting cuprates (HTSC’s). While it possesses structural characteristics of HTSC’s, superconductivity has not been reported so far. In this study, phase formation, electrical properties and structural characteristics of this compound are investigated. It is shown that this phase can be synthesized using several kinds of rare-earth element and that post-annealing in O₂ is effective for decreasing electrical resistivity. The latter suggests that this “1-2-1-2” can be made superconducting by appropriate carrier-doping into the [Cu–O₂] plane. Preliminary Rietveld structural refinement using powder X-ray diffraction data show that the initial structural model based on the nominal (Pb,Fe)Sr₂(Y,Ca)Cu₂O_z is basically correct except for true site-distribution of Fe and Cu.     

Insight into Structural,Electronic, Magnetic,and Elastic Properties of Full-Heusler Alloys Co2YPb (Y = Ti,V, Fe,and Mo): Ab Initio Study

JETP Letters - We have studied the structural, electronic, magnetic, and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe, and Mo) with the help of ab initio calculation using Full...     

Structural,Magnetic and Magnetocaloric Properties of La-deficient La0.77-xSrxCa0.2MnO2 Perovskites

La-deficient La0.77-x Ca0.2SrxMnO3 （0 〈 x 〈 0.1） polycrystalline samples are synthesized using the sol-gel technique. The crystal structures of all the samples are single orthorhombic phase with Pbnm space group. Rietveld analysis of x-ray diffraction patterns shows that the Mn-O-Mn bond angle θUn-O-Mn increases whereas the Mn-O bond length dMn--o decreases monotonically with increasing Sr^2＋ content, which results in a rich overlap between Mn 3d and O2p orbitals and leads to a systematic increase of the Curie temperature in this compound. It is found that the magnetic entropy change has a maximum at x = 0.06 in La^3＋-deficient La0.77-xCa0.2SrxMnO3. This may result from competition between the super-exchange interactions （Mn 4＋-O2--Mn4＋） and double-exchange interactions （Mn^3＋-O^2- -Mn^4＋） originating from the appearance of superfluous Mn^4＋ ions by substitution of Sr^2＋ for La^3＋ in this series. Large magnetic entropy changes of 2.32 and 1.83Jkg^-1K^-1 in the x = 0.06 and x = 0.1 samples at their Tcs of 271 K and 303K upon a low magnetic field （10kOe） make these materials promising candidates at near room temperature.     

Study of Structural and Photoluminescent Properties of Ca8Eu2(PO4)6O2

In this work it is presented for the first time the nanostructured hydroxyapatites doped with 0.5, 1.0 and 2.0 wt% of Eu³⁺ prepared at room temperature by the mechanical alloying technique. X-ray diffraction powder (XRD), infrared (IR) and Raman scattering spectroscopy, scanning electron microscopy (SEM), microhardness measurements as well as luminescent data of Eu³⁺ were used to investigate the structural and optical properties of these nanomaterials. The electrical and dielectrical analyses were used with the intention of having a better comprehension about the electromagnetic fields in pure and doped hydroxyapatites.     

Spin Transport Properties of MnBi2Te4-Based Magnetic Tunnel Junctions

The van der Waals heterojunctions,stacking of different two-dimensional materials,have opened unprecedented opportunities to explore new physics and device concepts.Here,combining the density functional theory with non-equilibrium Green’s function technique,we systematically investigate the spin-polarized transport properties of van der Waals magnetic tunnel junctions (MTJs),Cu/MnBi₂Te₄/MnBi₂Te₄/Cu and Cu/MnBi₂Te₄/hBN/n·MnBi_2...