Oxygen 1s ELNES study of perovskites （Ca,Sr,Ba）TiO3

The O K-edge spectra of perovskites XTiO3 with X=Ca,Sr and Ba have been measured using electro energy-loss spectroscopy (EELS) and are analyzed using the ab initio full mulitiple-scattering(MS) calculations.The near-edge structures arise mainly from covalency by direct and/or indirect interaction between oxygen and metal.The coordination number of the cation and the site symmetry also infuence the spectral shape and structures.Comparison of full MS simulations of different clusters around the excited atom allows to interpret and correlate the features present in the spectra of each compound to its specific atomic arrangement and electronic structure.     

具有人工晶界的Sr2FeMoO6粉末磁电阻的温度特性

利用固相反应合成了纯相的Sr2FeMoO6多晶块体，并通过机械球磨方法引入了人工晶界，研究了具有此种晶界的Sr2FeMoO6粉末磁电阻的温度特性．X射线衍射分析表明，机械球磨过程没有改变Sr2FeMoO6的晶体结构，但却在晶粒间界处引入了SrMoO4绝缘相，其量随着球磨时间的增加而增加．不同磁场下的磁电阻测量结果表明，由于一定量SrMoO4绝缘相的存在，晶粒间的绝缘隧穿势垒得到加强，更有利于自旋极化电子在晶粒间的隧穿，从而提高了Sr2FeMoO6多晶粉末的低温磁电阻值．然而随着温度的升高，磁电阻值迅速下降，表现出较强的温度依赖关系．这种现象是由于随着温度的升高，电子在晶界局域态间的非弹性跳跃逐渐增强引起的，而晶界局域态是由在晶界附近的大量缺陷构成．分析表明，晶界状态对Sr2FeMoO6多晶粉末磁电阻的温度特性有十分重要的影响．     

Monte Carlo Simulation of Kerr Effect and Giant Magnetoresistance in CoxAg（1-x） Granular Films

Based on the Monte Carlo simulation, we present the theoretical calculation of the Kerr loops and giant magnetoresistance (GMR) curves in CoxAg（1-x) granular films. The calculated results of both the Kerr loops and the GMR curves are in good agreement, with the experimental ones. The anisotropy energy and the dipolar interaction evidently influence the Kerr loops and the GMR effect and it is found that with the increasing Co content X, the value of anisotropy constant K decreases and the value of dipolar interaction constant D increases.The values of Kt for the CoxAg(1-x) granular films are calculated, which plays an important role in explaining the GMR effect of the granular films. Here Kt is a parameter related to the resistivity at zero field and to the scattering parameter constant.     

Electrical Transport and Magnetoresistance in the Sol-Gel Prepared La2／3Ca1／3Mn1-xTExO3 （x=0 and 4%, TE=Cu and Zn） Polycrystalline Samples

A comparative st udy of electrical transport and magnetoresistance (MR) is performed for sol-gel prepared samples of nominal composition La2/3 Cal/3MnO3, La2/3 Cal/3Mnl-x CuxO3 and La2/3 Ca1/3Mn1-x ZnxO3 with x = 4%.Compared with La2/3 Ca1/3MnO3, the introduction of Cu or Zn causes a significant downward shift of insulatormetal transition and a sharp MR peak near the transition. The sharp MR peak becomes observable even upon the application of low magnetic fields. It is also shown that although the same behaviour of transport and MR is observed, the sample containing Cu stands out clearly from the sample containing Zn for a substantial enhancement in MR near the transition.     

Magnetic Transitions and Magnetoresistance of Y1—xDyxMn6Sn6（x=0.2 and 0.3）

Magnetic transitions and magnetoresistance of HfFe6Ge6-type Y1-xDyxMn6Sn6 (x=0.2 and 0.3) have been investigated in the temperature range of 5-380K. It was found that the strong exchange interaction between the Dy and Mn sublattices results in incomplete ferromagnetism at low temperatures. At higher temperatures, the metamagnetic transition from an antiferromagnetic state to a ferrimagnetic state can be induced by a fairly small threshold field or by increasing temperature. The magnetic transition is accompanied by a large magnetoresistance effect of about -29% and -16% at 5K for x=0.2 and 0.3, respectively.     

MBiO2Cl(M=Ca,Sr,Ba)材料的合成、能带计算及发光性能研究

采用固相合成方法制备出CaBiO2Cl,SrBiO2Cl和BaBiO2Cl粉体,研究了该Sillen系列铋基氧卤化合物的光学带隙、电子结构及发光性能.基于密度泛函理论计算表明,SrBiO2Cl和BaBiO2Cl均为直接带隙半导体材料,与吸收光谱实验结果相符合.在X射线和紫外光激发下三者均具有宽的可见光发射带(400-550 nm),尤其是BaBiO2Cl粉体的光输出强度约为Bi4Ge3O12(BGO)粉体光输出强度的1.4倍,并且具有更短的衰减时间,发光衰减时间的主要部分为100 ns(22%)和300 ns(41%),而BGO粉体的主要衰减时间为300 ns(75%).实验分析表明,该化合物发光性能与晶体结构中Bi-O(Cl)键长及碱土金属离子的半径相关.同时BaBiO2Cl具有较大的密度(6.98 g/cm3,因此它是一种具有潜在应用价值的闪烁材料.     

Magnetic properties and magnetoresistance of HfFe2Ge2-type Dy1-xGdxMn6Ge6 (x=0.1－0.6) compounds

The magnetic properties and magnetoresistance effects of Dy_{1-x}Gd_xMn_6Ge_6 (x=0.1－0.6) compounds have been studied by magnetic properties and resistivity measurements in applied magnetic fields up to 5T. The compounds with x=0.1, 0.2, 0.4 and 0.5 order antiferromagnetically at 425, 428, 430 and 432K, respectively, and there are second magnetic phase transitions below 100K. The compound with x=0.6 exhibits a transition from ferrimagnetic to antiferromagnetic, then to ferrimagnetic state again with decreasing temperature. Furthermore, it displays a field-induced metamagnetic transition, and its threshold field decreases with increasing temperature. The magnetoresistance curve of the compound with x=0.6 in applied magnetic fields up to 5T is presented and the magnetoresistance effects are related to the metamagnetic transitions.     

Magnetic Properties and Magnetoresistance Effect of YMn6 Sn6—x Crx （x=0—0.8） Compounds

The magnetic properties and magnetoresistance effect of YMn6Sn6-x Crx(x=0-0.8) compounds have been experimentally studied by magnetic properties and resistivity measurements in the applied field range 0-5T.The compound (x=0.8) displays a ferromagnetic behaviour,while the compounds (x=0-0.4) display an antiferromagnetic behaviour in the whole ordering temperature range.The compounds(x=0.5,0.6) experienced a transition from an antiferromagnetic state to a ferromagnetic state with increasing temperature.The compound with x=0.8 is rapidly saturated in the lower magnetic field with saturation magnetization of 35.92emu/g.The compounds(x=0-0.6) display a field-induced metamagnetic transition,and the threshold fields decrease with increasing Cr content.The cell-volume V of compounds(x=0-0.8) increases,and the ordering temperature decreases with the increasing Cr content.A large magnetoresistance effect was observed for the compounds (x=0.4,0.5),and the maximum absolute value at 5K are 32% and 24% under 5T for x=0.4 and x=0.5,respectively.     

Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study

The surface structure and electronic property of InP（001）-（2 ×1）S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP（001）（2 × 1）A phase.     

高压下Sr2FeMoxNb1-xO6 (x=0, 0.3)的电学性质和结构稳定性

 采用金刚石压砧高压装置，研究了双钙态矿结构化合物Sr₂FeNbO₆及其掺杂物Sr₂FeMo_0.3Nb_0.7O₆在室温下，20 GPa内电阻和电容随压力的变化，并发现Sr₂FeNbO₆在7.5 GPa左右压力下发生了相变，而Sr₂FeMo_0.3Nb_0.7O₆的相变发生在2.8 GPa左右。并结合这两个样品的高压下的同步辐射能散X射线衍射实验，进一步证明了这两种相变是电子结构相变引起的。     

Intergranular Tunnelling and Field-Induced Percolation Fluctuation of Granular Composites （La1-zAgzMnO3）/（MnO2/Mn2O3）

We investigate the giant magnetoresistance of composites （La1-xAgzMnO3）1-υ（MnO2/Mn2O3）υ. The magnetoresistive property of the composites shows the characteristics of intergranular tunnelling. A conductivity leap has been observed around y = 0.7. The composite （La0.926Ag0.074MnO3）0.698（MnO2/Mn2O3）0.302 has been found to show the greatest magnetoresistance in the samples. Its room-temperature MR ratio reaches 24% under a field of 1.8T. These phenomena suggest a percolation transformation and a kind of field-induced fluctuation in percolation in the samples investigated.     

First-Principles Study of Geometries,Stabilities and Electronic Properties of Ca2Sin （n=1-11） Clusters

The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 1-11） clusters have been systematically investigated by using the density function theory at the 6-311G （d） level The optimized geometries indicate that the most stable isomers have three-dimensional structures for n = 3-11. The electronic properties of Ca2 Sin （n = 1-11） dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowest-energy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, second-order energy differences, HOMO- LUMO gaps and chemical hardness, are deeply discussed.     

Saturation effects on Ba 6phi （l=0, 2） and 6pnk （｜M｜= 0, 1） autoionization spectra

Using a three-step laser saturation excitation technique, the saturation effects on the Ba 6pns （J = 1） and 6pad （J = 1, 3） autoionization spectra are observed systemically in zero field. These saturation spectra are introduced to determine the high n members of 6pnl （l = 0, 2） autoionizing series and are used to analyse the channel interactions among the autoionizing series in zero field. Furthermore, the saturation excitation technique is applied to the electric field case, in which the saturation spectra of Ba 6pnk （｜M｜= 0, 1） autoionizing Stark states are measured. Most of these saturation spectra are observed for the first time so far as we know, which indicate the mixing of the autoionizing states in the electric fields.     

Magnetic Properties of Hf0.8Ta0.2（Fe0.97A0.03）2 （A=Al, Co, Mn） Systems

Moessbauer studies on the effect of substitution with 3% Al, Co, Mn atoms in the intermetallic compound of Hf0.8Ta0.2Fe2 are reported. The Al substitution leads to increase of the FM-AFM transition temperature and to decrease of the AFM-PM transition temperature. The Co substitution leads to disappearance of the FM state, only showing some FM impurity component, while Mn substituted compound indicates coexistence of FM and AFM states at low temperature. The phenomena imply complex itinerant electron properties in these magnetic systems.     

Magnetic Properties and Magnetoresistance of HfFe6Ge6—Type Er1—xGdxMn6Ge6 and Ho1—xGdxMn6Ge6（0.2≤x≤0.9） Compounds

Magnetic properties and magnetoresistance effects of the Er1-xGdxMn6Ge6 and Ho1-xGdxMn6Ge6 (0.2≤x≤0.9) compounds have been studied by magnetic property and resistivity measurements in applied magnetic field up to 5T. For increasing Gd content, two series display a transition from the antiferromagnetic state to the ferrimagnetic state. The Er1-xGdxMn6Ge6 (x=0.2 and 0.5) and Ho1-xGdxMn6Ge6(x=0.2 and 0.4) compounds order antiferromagnetically at 430,432,423 and 425K, respectively. The Er1-xMn6Ge6 (x=0.8 and 0.9) and Ho1-xGdxMn6Ge6(x=0.7,0.8 and 0.9) compounds order ferrimagnetically at 462, 471, 450, 463 and 470K, respectively. The Er1-xGdxMn6Ge6 and Ho1-xGdxMn6Ge6 compounds undergo the second transitions below 71 and 82K, respectively. The magnetoresistance curves of the Er0.1Gd0.9Mn6Ge6 and Ho0.1Gd0.9Mn6Ge6 compounds in a field of 5T are presented and the magnetoresistance effects are related to the metamagnetic transistions.     

Electronic structure and magnetic properties of （Mn,N）-codoped ZnO

The electronic structures and magnetic properties of（Mn, N）-codoped Zn O are investigated by using the firstprinciples calculations. In the ferromagnetic state, as N substitutes for the intermediate O atom of the nearest neighboring Mn ions, about 0.5 electron per Mn^2＋ion transfers to the N^2-ion, which leads to the high-state Mn ions（close to ＋2.5）and trivalent N3-ions. In an antiferromagnetic state, one electron transfers to the N2-ion from the downspin Mn2＋ion,while no electron transfer occurs for the upspin Mn^2＋ion. The（Mn, N）-codoped Zn O system shows ferromagnetism,which is attributed to the hybridization between Mn 3d and N 2p orbitals.     

Magnetic properties of Nd0.5Pb0.5-xSrxMnO3 materials

The structure and magnetic properties of Nd0.5Pb0.5-xSrxMnO3 (0≤x≤0.4) manganites were systematically investigated. Significant changes in Curie temperature and metal-insulator (MI) transition temperature of the samples were observed. All samples exhibited a transition from paramagnetic semiconducting to ferromagnetic metallic state.Curie temperature Tc and the MI transition temperature Tp increased with increasing Sr content. We attributed these behaviours to the enhancing of both the double exchange mechanism and the Jahn-Teller electron-phonon coupling.