Electrical and magnetic properties of [(CoFeZr)x(Al2O3)1 ? x/(α-SiH)]n multilayer structures

The concentration dependences of the electrical resistivity and complex permeability of [“(Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} ”/“α-Si: H”] _n multilayer structures and (Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} composites have been studied. It has been established that introduction of a semiconductor interlayer into the (Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} composites substantially decreases the electrical resistivity of [“(Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} ”/“α-Si: H”] _n multilayer structures. The concentration dependences of the real and imaginary parts of the complex permeability of the [“(Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} ”/“α-Si: H”] _n nanomultilayer structures substantially differ from those of the (Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} composites. The real part of the complex permeability of the [“(Co₄₅Fe₄₅Zr₁₀) _x (Al₂O₃)_{100 − x} ”/“α-Si: H”] _n nanomultilayer structures follows the curve with a minimum near the percolation threshold of the composite, and the imaginary part smoothly decreases as the ferromagnetic phase concentration increases. The results obtained are explained by the increase in the bifurcation temperature due to the conduction electrons of the semiconductor interlayer, which favor magnetic ordering of ferromagnetic grains.     

(La0.7Sr0.3MnO3 )m(BiFeO3)n 超晶格结构的导电机理

利用射频磁控溅射的方法在SrTiO₃(001) 基片上制备了(La_0.7Sr_0.3MnO₃)_m(BiFeO₃)_n超晶格结构.对所制备的超晶格结构进行了50—150℃温度范围内的电流-电压测试分析.结果表明,随着BiFeO₃薄膜的厚度减小,温度的升高,(La_0.7Sr_0.3MnO₃)_m(BiFeO₃)_n超晶格结构的电流变大.进一步根据介质导电模型对(La_0.7Sr_0.3MnO₃)_m(BiFeO₃)_n超晶格结构的导电特性做了分析.在温度较低或者电场较弱时,所制备的(La_0.7Sr_0.3MnO₃)_m(BiFeO₃)_n超晶格结构表现为欧姆导电,而在高温,高电场的情况下,其导电行为由空间电荷限制电流机理主导. 关键词： 超晶格薄膜 多铁 空间电荷限制电流     

Ferromagnetic resonance and magnetic microstructure in nanocomposite films of Cox(SiO2)1 ? x and (CoFeB)x(SiO2)1 ? x

This paper reports on the results of the investigation of the relation between the magnetic microstructure and ferromagnetic resonance (FMR) in ferromagnetic metal-insulator composites by using granular alloys (Co₄₁Fe₃₉B₂₀) _x (SiO₂)_{1 − x} and Co _x (SiO₂)_{1 − x} as an example. A comparative analysis of the properties of FMR spectra and parameters of random magnetic anisotropy leads to correlations between these quantities. It has been found that the main mechanism that determines the FMR line width in the films under investigation is the exchange narrowing mechanism.     

(TiO2)n(n=3—6)团簇吸附水分子的理论研究

给出了优化小分子在团簇表面吸附结构的遗传算法.结合经验势函数,搜寻了水分子在(TiO₂)_n(n=3—6)团簇上可能的吸附方式;利用B3LYP/6-31G^**方法对各种吸附结构进行了优化.结果表明水分子主要通过O原子以非解离方式吸附到团簇中配位数较低或位置比较凸出的Ti原子上.分子轨道分析表明,水分子与团簇之间的成键主要来自吸附位Ti原子3s3p轨道的贡献,水分子的轨道保持了气相水分子中的基本特征,但离域化程度增大 关键词： 2团簇')" href="#">TiO₂团簇 2O吸附')" href="#">H₂O吸附 遗传算法 DFT     

具有垂直各向异性(Pt/Co)n/FeMn多层膜的交换偏置

采用磁控溅射方法制备了以Pt为缓冲层和保护层的具有垂直各向异性(Pt/Co)_n/ FeMn多层膜.研究结果表明，多层膜的垂直交换偏置场H_ex和反铁磁层厚度的关 系与其具有平面各向异性的交换偏置场随反铁磁层厚度变化趋势相近.随着铁磁层调制周期 数的增加，垂直交换偏置场H_ex相应减小，并且与铁磁层的调制周期数近似成反 比关系.(Pt/Co)₃/FeMn的垂直交换偏置场H_ex已经达到22.3kA/m.为 关键词： 交换偏置 垂直各向异性 多层膜     

合金团簇(FeCr)n中的非共线磁序和自旋轨道耦合效应

利用密度泛函理论对合金团簇(FeCr)_n (n≤6)的几何结构、稳定性和磁性进行了系统的研究. 研究结果表明, 对n≤3的合金团簇, 其基态具有共线的反铁磁序; 而对于n≥4 的合金团簇, 其基态具有非共线磁序, 因此在n=4时体系发生了共线磁序向非共线磁序的“相变”. 此外, 虽然3d过渡金属原子中电子的自旋轨道耦合效应比较弱, 但计算结果表明对于某些小尺寸的合金团簇其轨道磁矩不能忽略. 对非共线磁性团簇的成键性质以及产生磁序“相变”的物理起源进行了详细讨论. 关键词： n合金团簇')" href="#">(FeCr)_n合金团簇 密度泛函理论 非共线磁序 自旋轨道耦合效应     

Elektronen-Spin-Resonanz an (La1??xGdyCex)Al2

In the EPR of (La_1––x Gd _y Ce _x )Al₂ a bottleneck in the relaxation of the conduction electrons to the lattice is present at sufficiently high Gd-concentrations. The bottleneck can be broken by decreasing the Gd-concentration or by adding Cerium as a spin-flip-scatterer.g-factor and line broadening are measured for (La_1–y Gd _y )Al₂ and (La_1––x Gd _y Ce _x )Al₂ as a function of temperature and Gd- and Ce-concentrations. The Cerium induced relaxationsrate _eL (Ce) increases linearly with Ce-concentration up tox0.025. This corresponds to the fact, well known by measurements of the Kondo anomalies, that Cerium impurities show no significant interaction up to rather high concentrations.     

Profile of the refractive index distribution over the depth of (HfO2)x(Al2O3)1 ? x films

Capabilities of the method of laser null ellipsometry for the study of optical parameters of thin films of multicomponent alloys are demonstrated. Films of alloys (HfO₂) _x (Al₂O₃)_{1 − x} on single-crystal silicon are obtained by the chemical vapor deposition with the use of the following volatile compounds: hafnium dipivaloylmethanate (IV) and aluminum acetylacetonate (III). The selection of initial sets for their optical parameters is justified. The selected model is shown to correspond to experimental data. In films deposited from the mixture of precursors, the refractive index increases from a substrate to a film surface. Due to the separation of sources, films described by a single-layer model were deposited. This fact is indicative of the homogeneous distribution of components over the film thickness.     

(Bi1-x Agx)2(Te1-ySey)3粉体的机械合金化制备及其放电等离子烧结体的热电输运特性

采用机械合金化制备了n型(Bi_1-xAg_x)₂(Te_1-ySe_y)₃合金粉体,对其进行XRD分析表明Bi,Te,Ag,Se单质粉末,经2h球磨后实现了合金化;SEM分析表明随着机械合金化时间延长粉体颗粒变得均匀、细小,颗粒尺寸在微米至亚微米数量级.采用放电等离子烧结制备了块体样品,研究了合金成分和球磨时间对热电性能的影响.结果表明材料的热电性能与掺杂元素有密切关系,Ag有利于提高功率因子和降低晶格热导率,球磨10h的(Bi_0.99Ag_0.01)₂(Te_0.96Se_0.04)₃合金粉末的烧结块体具有最大的功率因子和最低的晶格热导率,并在323K取得最高ZT值0.52. 关键词： 1-xAg_x)₂(Te_1-ySe_y)₃合金')" href="#">(Bi_1-xAg_x)₂(Te_1-ySe_y)₃合金 机械合金化 放电等离子烧结 热电性能     

Optical properties of (In2Se3)1–x·(CuIn5Se8)x solid solutions

Single crystals of In₂Se₃ and CuIn₅Se₈ compounds and (In₂Se₃)_1–x·(CuIn₅Se₈)_x solid solutions have been grown from the melt using the Bridgman method and their composition and structure determined. It is shown that the crystals have n-type conductivity. Their transmission spectra were studied in the self-absorption edge region at 80 and 295 K. Based on the spectral measurements, the band gap width (E_g) was determined and the band gap concentration dependences were plotted. It is found that E_g varies with the x composition nonlinearly. Using the dielectric model of Van Vechten–Bergstresser and the Hill–Richardson pseudo potential model, E_g(x) was calculated theoretically.     

［Mg(NH2)2］n(n=1—5)团簇的密度泛函理论研究

用密度泛函理论的杂化密度泛函B3LYP方法在6-31G^*基组水平上对［Mg(NH₂)₂］_n(n=1—5)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.对最稳定结构的振动特性、成键特性、电荷特性等进行了理论研究.结果表明：团簇易形成链状结构,Mg—N键长为0.190—0.234 nm,N—H键长为0.101—0.103 nm,H—N—H键角为100.2°—107.5°;团簇中M 关键词： 2)₂］_n(n=1—5)团簇')" href="#">［Mg(NH₂)₂］_n(n=1—5)团簇 密度泛函理论 结构与性质 储氢材料     

(La0.7Sr0.3MnO3)m(BiFeO3)n超晶格间隔的La0.7Sr0.3MnO3三明治结构制备及表征

采用射频磁控溅射的方法在SrTiO₃（001） 基片上制备了（La_0.7Sr_0.3MnO₃）_m（BiFeO₃）_n超晶格间隔的La_0.7Sr_0.3MnO₃三明治结构.X射线衍射分析证明（La_0.7Sr_0.3MnO_{关键词： 超晶格薄膜 电诱导效应 隧道效应}     

Au10(TBBT)10:Aun(TBBT)m纳米团簇的起点与终点

Gold(I) thiolate compounds (i.e. Au^I-SR) are important precursors for the synthesis of atomically precise Au_n(SR)_m nanoclusters. However, the nature of the Au^I-SR precursor remains elusive. Here, we report that the Au₁₀(TBBT)₁₀ complex is a universal precursor for the synthesis of Au_n(TBBT)_m nanoclusters (where TBBT=4-tertbutylbenzenethiol/thiolate). Interestingly, the Au₁₀(TBBT)₁₀ complex is also found to be re-generated through extended etching of the Au_n(SR)_m nanoclusters with excess of TBBT thiol and O₂. The formation of well-defined Au₁₀(TBBT)₁₀ complex, instead of polymeric Au^I-SR, is attributed to the bulkiness of the TBBT thiol. Through 1D and 2D NMR characterization, the structure of Au₁₀(TBBT)₁₀ is correlated with the previously reported X-ray structure, which contains two inter-penetrated Au₅(TBBT)₅ rings. The photophysical property of Au₁₀(TBBT)₁₀ complex is further probed by femtosecond transient absorption spectroscopy. The accessibility of the precise Au₁₀(TBBT)₁₀ precursor improves the efficiency of the synthesis of the Au_n(TBBT)_m nanoclusters and is expected to further facilitate excellent control and understanding of the reaction mechanisms of nanocluster synthesis.     

Structural and electrical investigation of (Ag3AsS3)x(As2S3)1?x superionic glasses

Structural studies of (Ag₃AsS₃) _x (As₂S₃)_1−x chalcogenide superionic glasses in the compositional range x = 0.3–0.9 were performed by scanning electron microscopy. Temperature and compositional dependences of transmission coefficient, electrical conductivity, and activation energy were investigated     

First-principle studies of the geometries and electronic properties of Cum Sin (2≤m+n≤7)clusters

The equilibrium geometries and electronic properties of CumSin （2 ≤m ＋ n ≤ 7） clusters have been studied by using density functional theory at the B3LYP/6-311＋G （d） level. Our results indicate that the structure of CuSin （n 〈6） keeps the frame of the corresponding Sin cluster unchanged, while for CunSi clusters, the rectangular pyramid structure of Cu4Si is shown to be a building block in many structures of larger CunSi clusters. The growth patterns of CumSin clusters become more complicated as the number of Cu atoms increases. Both the binding energies and the fragmentation energies indicate that the Si-Si bond is stronger than the Cu-Si bond, and the latter is stronger than the Cu-Cu bond. Combining the fragmentation energies in the process CumSin →Cu＋Cum-l Sin and the second-order difference △2E（m） against the number of Cu atoms of CumSin, we conclude that CumSin clusters with even number of Cu atoms have higher stabilities than those with odd rn. According to frontier orbital analyses, there exists a mixed ionic and covalent bonding picture between Cu and Si atoms, and the Cud orbitals contribute little to the Cu-Si bonding. For a certain cluster size （m ＋ n = 3, 4, 5, 6, 7）, the energy gaps of the most stable CumSin clusters show odd-even oscillation with changing m, the clusters with odd m exhibit stronger chemical reactivity than those with even m.[第一段]     

Atomic structure of Pdn (4 ≤ n ≤ 15) nanoclusters

The results of molecular dynamics simulation of the process of atom-by-atom growth of palladium nanoparticles are presented. The structures obtained for the Pd _n clusters agree well with the results of the first-principles calculations. The low-symmetry atomic configurations for the structure of the Pd₄ and Pd₁₃ clusters have been obtained using the semiempirical potentials of the interatomic interaction for the first time.     

Dynamics and distribution of doped holes in the CuO2 plane of slightly doped antiferromagnetic YBa2(Cu1 ? zLiz)3O6 + x (x < 0.1) studied by Cu(1) NQR

Incidence of doped holes in the CuO₂ plane on the AF state was studied by Cu(1) nuclear quadrupole resonance (NQR) in slightly doped YBa₂(Cu_{1 − z} Li _z )₃O_{6 + x} compounds. Inhomogeneous distribution of doped holes in the plane was detected in the low temperature measurements of transverse (1/T ₂) and longitudinal (1/T ₁) relaxation rates. We establish that at lower T the holes motion slows down and we estimate that the holes localize finally in restricted regions (∼3 lattice constants) in the Coulomb potential of the Li+ ions. Also we compared the hole behavior in slightly doped YBa₂(Cu_{1 − z} Li _z )₃O_{6 + x} samples with that in slightly doped Y_{1 − y} Ca _y Ba₂Cu₃O₆. A stronger trapping potential of the in-plane Li⁺ impurities was concluded as compared to slightly doped Y_{1 − y} Ca _y Ba₂Cu₃O₆ compound with out-of-plane Ca²⁺ impurities.     

Dielectric tunability and conduction mechanisms of?nanostructured (Pb1?xSrx)TiO3 thin films

The effect of nanosize grains to enhance dielectric tunability in chemically prepared (Pb_1−x Sr _x )TiO₃ (PST) (x=0.1 to 0.5) thin films has been observed. The grain size is evaluated from X-ray diffraction patterns and atomic force microscopy. The average grain size lies in the range of 80–23 nm with varying Sr content. The nanosize grains in the PST films control the dielectric behavior up to the higher frequency region and exhibit large tunability with low loss factor at room temperature. The current–voltage characteristics show a large tunability as electron transport takes place within a highly resistive Fermi gap.     

Cu吸附(SiO3)n(n=1—8)团簇几何结构和电子性质的密度泛函研究

运用密度泛函理论下的广义梯度近似和交换关联函数对Cu吸附(SiO₂)n(n=1—8)团簇的几何结构、电荷分布、稳定性和电子性质进行了较详细的研究,结果表明: Cu原子易于和带有悬挂键的Si原子作用并形成"铜岛膜"; Cu吸附(SiO₂)_n团簇后Si原子失去电子能力减弱,O原子得到电子能力增强;Cu(SiO₂)n(n 关键词： 密度泛函理论 2)_n (n=1—8)团簇')" href="#">Cu(SiO₂)_n (n=1—8)团簇 近红外吸收