原子簇La8-xBaxCuO6的原子磁矩和自旋极化的电子结构研究

利用MS-Xα方法研究了化合物La2-yBayCuO4的原子磁矩和自旋极化的电子结构.理论计算得到母相氧化物La2CuO4的Cu原子磁矩为0.37μB,与实验值0.48±0.15μB基本一致. 研究结果显示, 由于Ba原子对部分La的替代,使构成化合物的基本原子簇La8-xBaxCuO6的点群对称性降低,分子轨道简并度解除,轨道杂化效应增强,减弱了氧化物的(准)二维特性,导致Cu-O层与其近邻原子层的耦合增强,因此影响了原子层间的电荷迁移方向,对Cu-O层中载流子的性质有重要影响. 由于Ba掺杂在化合物中产生的空穴,不仅进入O格点,也同时进入Cu格点,对Cu-O层上Cu和O原子价态、磁矩以及电子态密度分布有重要影响. 研究结果认为,由于掺杂产生的空穴对化合物超导电性的影响具有两面性:初期掺杂有利于产生超导电性;当掺杂较多时抑制超导电性. 这是导致La214体系的超导转变温度Tc随掺杂量y的变化(即Tc-y拱形曲线)的一个重要原因.     

不含稀土元素的高温超导体

氧化物高温超导材料La2-xMxCuO4-y(M为Ba,Sr或Ca)和ReBa3Cu3O7-y或大部分稀土元素)的发现,是超导电性研究的一个重要的里程碑.这类材料晶体结构的特点是含有二维Cu-O2平面层,人们认为高温超导电性与此密切相关.因此,晶体结构中含有这种Cu-O2平面层的新材料可望是高温超导体.最近,人们用Bi或T1替代上面两类材料中的稀土元素,合成出了新的稳定的高温超导材料,从而在这个以Cu-O2平面层为结构特征的高温超导家族中又添加了新的成员. 1987年五月,法国Caen大学的C.Michel和B.Raveau等人报道了他们的发现[1]:在接近Bi2Si2Sr2Cu2O7 y成…     

Cu(100)(√2×2√2)R 45°-O的表面结构与电子态的密度泛函研究

用第一性原理的总能计算研究了Cu(100))面的表面结构、弛豫以及氧原子的(√2×2√2)吸附状态.计算给出了Cu(100)(√2×2√2)R45°-O吸附表面的结构参数,并得到了上述结构下氧吸附的Cu(100)表面氧原子和各层Cu原子的电子态密度.计算得到的吸附表面功函数φ为4.58 eV,与清洁Cu(100)表面功函数(～4.53 eV)几乎相同.吸附氧原子与最外层铜原子之间的垂直距离约为0.02 nm,其能带结构体现出一定的金属性,同时由于Cu-O的杂化作用在费米能以下约6.4 eV附近出现了局域的表面态.可以认为,在Cu(100)(√2×2√2)R45°的氧吸附表面结构下,吸附氧原子和衬底之间的结合主要来源于表面最外层铜原子与氧原子的相互作用.     

Cu(100)(2~(1/2)×22~(1/2))R45°-O的表面结构与电子态的密度泛函研究

用第一性原理的总能计算研究了Cu(100))面的表面结构、弛豫以及氧原子的(2×22)吸附状态.计算给出了Cu(100)(2×22)R45°-O吸附表面的结构参数,并得到了上述结构下氧吸附的Cu(100)表面氧原子和各层Cu原子的电子态密度.计算得到的吸附表面功函数为4.58eV,与清洁Cu(100)表面功函数(~4.53eV)几乎相同.吸附氧原子与最外层铜原子之间的垂直距离约为0.02nm,其能带结构体现出一定的金属性,同时由于Cu-O的杂化作用在费米能以下约6.4eV附近出现了局域的表面态.可以认为,在Cu(100)(2×22)R45°的氧吸附表面结构下,吸附氧原子和衬底之间的结合主要来源于表面最外层铜原子与氧原子的相互作用.     

掺Pb的Bi-Sr-Ca-Cu-O超导体及非晶体的Raman光谱

本文研究了Bi2Sr2CaCu2O8单晶(Tc=85K)、Bi2-xPbxSr2Ca2Cu3Oy单相(Tc=107K)和Bi(Pb)-Sr-Ca-Cu-O非晶体室温下20-720cm-1的Raman光谱.通过谱图的比较,我们认为456-466、631-650cm-1是高Tc氧化物的特征谱,它们与Cu-O链及Cu-O面上的强电子-声子耦合有关;掺Pb导致Bi(Pb)-O双层之间氧的分布改变,增强了Bi(Pb)-O双层之间的耦合,从而有助于提高超导转变温度Tc.     

Cu(100) (2×22)R45°-O的表面结构与电子态的密度泛函研究

用第一性原理的总能计算研究了Cu(100))面的表面结构、弛豫以及氧原子的(2×22)吸附状 态.计算给出了Cu(100) (2×22)R45°-O吸附表面的结构参数，并得到了上述结构下氧吸附 的Cu(100)表面氧原子和各层Cu原子的电子态密度.计算得到的吸附表面功函数为4.58 eV ，与清洁Cu(100)表面功函数(～4.53 eV)几乎相同.吸附氧原子与最外层铜原子之间的垂直 距离约为0.02 nm，其能带结构体现出一定的金属性，同时由于Cu-O的杂化作用在费米能以 下约6.4 eV附近出现了局域的表面态.可以认为，在Cu(100) (2×22)R45°的氧吸附表面结 构下，吸附氧原子和衬底之间的结合主要来源于表面最外层铜原子与氧原子的相互作用. 关键词： Cu(100)(2×22)R45°-O表面 缺列再构 表面电子态     

稀土La掺杂CrSi_2电子结构与光学性质的第一性原理研究

基于密度泛函理论的第一性原理赝势平面波方法,对稀土La掺杂CrSi2的几何结构,电子结构和光学性质进行了计算与分析.结果表明,La掺杂后,CrSi2的晶格常数a,b和c均增大,晶格体积增大.La掺杂导致费米面进入价带,带隙明显变窄仅为0.07eV;在费米面附近,La原子的5d层电子态密度只占总态密度很小的一部分,而总态密度仍然由Si的3p层和Cr的3d层电子的分波态密度决定;La掺杂后CrSi2的静态介电常数ε1(0)由28.98增大为91.69,ε2(ω)的两个介电峰均向低能方向偏移且增强,光学吸收边向低能方向移动,吸收峰减小.计算结果为CrSi2材料掺杂改性的实验研究提供了理论依据.     

稀土La掺杂CrSi2电子结构与光学性质的第一性原理研究

基于密度泛函理论的第一性原理赝势平面波方法, 对稀土La掺杂CrSi2的几何结构, 电子结构和光学性质进行了计算与分析. 结果表明, La掺杂后, CrSi2的晶格常数a, b 和c均增大, 晶格体积增大. La掺杂导致费米面进入价带, 带隙明显变窄仅为0.07eV; 在费米面附近, La原子的5d层电子态密度只占总态密度很小的一部分, 而总态密度仍然由Si的3p层和Cr的3d层电子的分波态密度决定; La掺杂后CrSi2的静态介电常数ε1(0)由28.98增大为91.69, ε2(ω)的两个介电峰均向低能方向偏移且增强, 光学吸收边向低能方向移动, 吸收峰减小. 计算结果为CrSi2材料掺杂改性的实验研究提供了理论依据.     

Mechanisms of the pancake vortex and vortex line movement in the high T_c superconductors Bi_2Sr_2CaCu_2O_8+δ and La_(1.93)Sr0.0_7CuO_4+δ

In the strict sense, it is not very clear why with magnetic field increasing, the normal-superconductive (NS) transition becomes broad for Bi2Sr2CaCu208+δ(Bi2212) while the NS transitions are almost parallel for La193Sroo7Cu04+δ(La214). In this paper, R-T relations are measured by the six-probe method. We propose a moving mechanism of the pancake vortex and vortex line for Bi2212. The theoretical curves fit the experiment data well.     

Bi2Sr2CaCu2-xSnxO8+δ系列超导体的XRD和XPS研究

实验研究了Bi2 Sr2 CaCu2 -xSnxO8 δ的X射线衍射 (XRD)和光电子能谱 (XPS) .实验发现随着掺杂 (Sn)量的增加 ,晶格参数a和c都有所变化 ,O1s和Cu2 p芯能级谱也发生了变化 .实验结果表明 :在低掺杂量时 ,Sn主要呈二价态 ;而在高掺杂浓度时呈四价态 ;掺Sn对超导电性的影响与其他元素的掺杂不同 .这些实验结果支持化学环境在高温超导样品的电子结构中起着重要作用的结论 .     

Magnetic ordering in HoRu2Si2, HoRh2Si2, TbRh2Si2 and TbIr2Si2 by neutron diffraction

Neutron diffraction study of polycrystalline HoRu₂Si₂, HoRh₂Si₂, TbRh₂Si₂, and TbIr₂Si₂ was performed in the temperature range between 4.2 and 300 K. For HoRu₂Si₂ the magnetic spin alignment of a linear transverse wave mode below the Néel temperature 19 K is observed. This static moment wave is propagating along the b-axis with k=(0, 0.2, 0) and is polarized in the c-axis. The root-mean-square and maximum saturation moments per Ho atom are 9.26 and 13.09μ_B, respectively. HoRh₂Si₂, TbRh₂Si₂ an TbIr₂Si₂ are simple collinear antiferromagnets of +-+- type with Néel temperatures of (27±1), (98±2) and (72±3) K, respectively. For TbRh₂Si₂ and TbIr₂Si₂ magnetic moments are localized on RE ions only and are aligned along the tetragonal axis, while for HoRh₂Si₂ they form an angle ø = (28±3)°.     

μ+SR study of LaNi2As2, URh2Si2 and CeRh2Si2

Muon spin relaxation experiments have been carried out in the paramagnetic and magnetically ordered states of URh₂Si₂ and CeRh₂Si₂. As the magnetic structure of these compounds is well known, these measurements can help to characterise their magnetic properties probed by μSR and to understand the μSR results of the heavy fermion compounds of the same crystallographic family. Our measurements show that the muons occupy two different crystallographic sites. The spectra of URh₂Si₂ and CeRh₂Si₂ in the magnetically ordered states are very different, probably reflecting their different magnetic structures. The spectra obtained on CeRh₂Si₂ are similar to the published spectra of the heavy fermion compound CeCu_2.1 Si₂. Muon spin rotation measurements on LaNi₂As₂ indicate that the muon is diffusing at 150 K.     

13C-selective IRMPD of CBr2F2/Cl2 and CCl2F2/Br2 systems

The CO₂ TEA laser irradiation of CBr₂F₂ in the presence of Cl₂ yielded ¹³C-enriched CBrClF₂ and ¹³C-enriched CCl₂F₂ under selected experimental conditions. As the photolysis proceeded, the ¹³C concentration of CBrClF₂ decreased gradually and that of CCl₂F₂ increased up to 90% or higher. These results can be explained by the mechanism involving the secondary ¹³C-selective IRMPD of the primary product CBrClF₂. On the other hand, the carbon-containing product for a CCl₂F₂/Br₂ system was only CBrClF₂; the further IRMPD of which probably regenerated CBrClF₂ in the presence of Br₂. The decomposition probabilities of ¹²C- and ¹³C-containing molecules in both systems were measured as functions of laser line, laser fluence, and reactant pressures.     

Superconductivity in LaPd_2Bi_2 with CaBe_2Ge_2-type structure

正Since the discovery of superconductivity in LaFeAsO_(1-x)F_x,the high-T_c iron-based superconductors have been extensively studied from both experimental and theoretical viewpoints [1-8]. However, the mechanism of the unconventional superconductivity is still to be resolved. To     

Polar optic phonons in Hg2Cl2 and Hg2Br2

Far infrared (30–430 cm^?1) reflectivity measurements of Hg₂Cl₂ and Hg₂Br₂ single crystals have been performed in polarized light. The spectra, which are in agreement with group-theoretical predictions, were analyzed by the oscillator fitting procedure and Kramers-Kronig method. The results are compared with the existing data from other measurements and the large anisotropy of polar modes is briefly discussed. The polarization vectors of all long-wavelength symmetry modes were determined group-theoretically.     

Magnetostriction of SmMn2Ge2 and GdMn2Ge2 intermetallic compounds

Longitudinal and transverse magnetostrictions of polycrystalline samples of intermetallic compounds RMn₂Ge₂ (R=Sm or Gd) are measured in pulsed magnetic fields up to 250 kOe. It is found that linear magnetostrictive strains of about 10^?3 arise in a temperature range in which the magnetic field causes a change in the magnetic state of a manganese magnetic subsystem. The results obtained are described within the model of a two-sublattice ferrimagnet with a negative exchange interaction in the manganese subsystem in terms of a strong dependence of this interaction on interatomic distances.     

Structural,magnetic and neutron diffraction studies on TbFe2-TbAl2, TbCo2-TbAl2 and HoCo2-HoAl2

Both pseudobinary systems exhibit large homogeneous regions of cubic and hexagonal Laves phases. Ordering tendencies on crystallographic sites between Al and the transition metals are observed in the hexagonal type.Electron transfer to the transition metals quenches their moments so that they become nonmagnetic at high Al concentrations. The peculiarities in the mechanism of magnetization which appear in rare earth dialuminides when Al is replaced by a transition metal have been studied in detail at cryogenic temperatures.The first replacement of Al results in a decrease in saturation moment. Neutron diffraction verifies the low ordered rare earth sublattice moments and reveals the ‘lost part’ as a disordered component. Considerable magnetic hardness develops in certain regions of concentration often connected with spontaneous increases in magnetization with field. All available evidence suggests the presence of unusual domain wall effects to be responsible for this effect. High remanences develop in both the hexagonal and in the cubic structures in the intermediate region. The development of disordered magnetic components is connected either with the disorder on crystallographic sites or changes in the free electron concentration.