YBa_2Cu_3O_z超导体的低温稳定相

基于8点长方集团变分模型,并引入各向同性最近邻相互作用,以及各向异性次近邻相互作用,计算了YBa_2Cu_3O_z两Ba层间铜氧平面上□—O系统的有序—无序相变图,不仅在z=7.0附近得到具有超导电性的正交相,并且在z=6.5附近得到具有两倍晶格长度的另一种正交相(正交相Ⅱ)。     

正交相Fe2(MoO4)3的制备与表征及其负膨胀行为的第一性原理研究

采用水热合成法制备出Fe₂(MoO₄)₃样品, 并用高温X-射线衍射、热重和差示扫描量热同步热分析仪对其进行表征, 发现样品在510 ℃附近发生低温单斜相和高温正交相之间的可逆相变, 且正交相表现出负膨胀特征. 采用第一性原理计算了正交相Fe₂(MoO₄)₃ 的原子、电子结构以及声子谱、声子态密度, 并和可获得的实验结果进行了系统的比较. 结果显示正交相Fe₂(MoO₄)₃中MoO₄四面体较之FeO₆八面体具有更强的刚性. 发现最低频的光学支处具有最负的格林乃森(Grüneisen)系数, MoO₄四面体和FeO₆ 八面体相连的桥氧原子的横向振动、FeO₆八面体柔性扭曲转动以及MoO₄四面体的刚性翻转共同导致了Fe₂(MoO₄)₃负膨胀现象的发生.     

Bi2Sr2CaCu2O8的晶体结构与超导性能

本文研究了Bi-Sr-Ca-Cu-O体系中理想成份为Bi₂Sr₂CaCu₂O₈化合物的超导性能和晶体结构。名义成份为BiSrCaCu₂O_5.5零电阻超导转变温度T_c(0)=81.5K。用X射线粉末衍射方法测定了Bi₂Sr₂CaCu₂O₈的晶体结构,其基本结构属体心四方晶系,空间群为D_4h¹⁷-l4/mmm,点阵常数a=3.825?,c=30.82?。每单胞化合式单位为2.2Ca占据2(a)等效点系,4Sr,4Bi和4Cu占据三组4(e)位置,其原子参数z分别为0.110,0.302和0.445,16O分别占据8(g),z=0.445和二组4(e),z=0.210和0.380。Bi₂Sr₂CaCu₂O₈晶体结构可认为是阳离子沿z轴的(00z)和((1/2)(1/2)z)交错排列,由Aurivillius相导生出来的。讨论了在Bi-Sr-Ca-Cu-O体系中可能存在的其它沿z轴不同堆垛层数的超导相。 关键词：     

SrBi4Ti4O15的化学键性质和铁电性研究

通过原子环境计算方法分析了正交相SrBi₄Ti₄O₁₅晶体内的键络结构、各原子的空间配位数及局域团簇结构. 在此基础上, 结合晶体分解理论将SrBi₄Ti₄O₁₅晶体分解为多个二元赝晶体, 根据化学键介电理论计算得到各赝晶体所对应化学键的有效价电子密度、离子性等化学键性质. 通过键偶极矩建立了铁电体自发极化强度与化学键性质之间的关系, 求得正交相SrBi₄Ti₄O₁₅沿a轴方向的自发极化强度为28.03 μC/cm², 与实验结果和其他理论计算值符合较好.     

非晶态Fe13Ni67.2P4.5B15.3合金的临界现象

本文报道非晶态Fe₁₃Ni_67.2P_4.5B_15.3合金的磁化强度与温度和磁场关系的测量结果。在居里温度附近样品的磁特性符合二级相变规律,得到临界指数β=0.39±0.02,γ=1.56±0.06,δ=5.20±0.1,样品的居里温度T_c=(180.4±0.2)K。在实验误差范围内,临界指数β,γ,δ满足γ=β(δ-1)关系,在168—192K温度范围,实验数据满足二级相变的磁状态方程。当T>270K时,样品顺磁磁化率服从居里-外斯定律,由居里-外斯常数c计算出有效顺磁磁矩P_eff=3.19 μ_B。 关键词：     

RbIO3-HIO3和CsIO3-HIO3两个赝二元系的研究

用X射线衍射及差热分析法研究了两系统的相平衡。确定了RbH₂(IO₃)₃的结构(三斜晶系,点阵常数:a=8.338?,b=8.244?,c=8.254?,α=60.66°,β=85.58°,γ=66.01°,z=2)。密度D_m=4.61g/cm³。CsIO₃-HIO₃系中有两个化合物:CsH(IO₃)₂(为质子导体)和3CsIO₃·17HIO₂。 关键词：     

H2(X1∑g+)—H2(E1∑g+)系统的相互作用

采用显含电子对相关坐标的波函数,在微扰论的框架下计算了E^l∑_g⁺态氢分子与基态氢分子取cross构型时的中长程相互作用。结果表明,该相互作用在分子间距6.5α₀附近存在着一个活化能势垒,在4.5α₀附近显示出较强的化学键行为。 关键词：     

KLiSO4(C66)结构中Li原子位置的测定

Bradley在1925年所定出KLiSO₄室温相的结构为(C₆⁶),但其中的Li原子位置并非测定的,而是推断为在三次轴上有较大的空隙处。这一位置与晶体学一般成键理论的认识是有矛眉的,因而最近有人提出了异议。我们重新测定了这一晶体结构,特别是实测了Li原子的位置。新定出的KLiSO₄晶体结构中的Li原子位置是:x=1/3,y=2/3,z=0.1797(16)。而Bradley所推断的Li原子位置是:x=1/3,y=2/3,z=0.3488。前者与文献[8]中估算值相接近。新定出的Li原子位置与近邻O原子构成了键长约在1.9A左右的Li—O四面体。 关键词：     

PbBi2Nb2O9的晶体结构

PbBi₂Nb₂O₉晶体属正交晶系,空间群为D_2h²³-Fmmm。晶胞参数为a=5.4806(7)?,b=5.4791(7)?,c=25.416(3)?,α=β=γ=90.0(0)°,V=763.2(2)?³。单位晶胞内化学式数z=4,D_obs=7.91g/cm³,D_x=8.26g/cm³ 关键词：     

正交和四方YBa2Cu3O7-x的热膨胀系数

用电容法测量了正交和四方YBa₂Cu₃O_7-x的热膨胀系数与温度的关系。结果表明,正交样品在205K附近,四方样品在92—130K之间热膨胀系数有异常。估计前者可能与晶格的不稳定性有关,说明具有较强的电-声子相互作用,后者可能与结构转变有关,因此破坏了高温超导电性。同时也发现正交样品在92K热膨胀系数有微小跳跃。由此估计了压力效应 关键词：     

Structure and superconducting properties of Bi2Ba2−xMxCuO6+δ

The effect of oxygen nonstoichiometry and barium cation substitution on the structure and superconducting properties of Bi₂Ba_2−xM_xCuO_{6 +δ}(M = Sr, Ru, Rh, Pd, In, Sb or Pb;xchanged from 0 to 0.2) were studied. The cation-substituted samples annealed in oxygen flow contain a superconducting phase withT_c^initnear 95 K.     

ELECTROCHEMICAL OXIDATION OF La2CuO4 SINGLE CRYSTALS

Bulk superconducting La₂CuO_4+δ single crystals are obtained by using electrochemical intercalation technique from the as-grown insulating samples. Oxidation is carried out by constant current I=10μA at temperature T=70℃ and room temperature, respectively. Structure and magnetic properties are studied by low-temperature X-ray diffraction and susceptibility measurements. A superconducting phase with T_c of 19K and δ-0.12 can be attributed to the formation of oxygen clusters. Room temperature oxidation is inhomogeneous: two superconducting phases with T_c1 of 24K and T_c2 of 8K and an antiferromagnetic phase are coexisting in the crystal. It is found that the appearance of T_c in this system has the "step" tendency.     

Structure and superconducting properties of Bi2Ba2−xMxCuO6+δ

The effect of oxygen nonstoichiometry and barium cation substitution on the structure and superconducting properties of Bi₂Ba_2−xM_xCuO_{6 +δ}(M = Sr, Ru, Rh, Pd, In, Sb or Pb;xchanged from 0 to 0.2) were studied. The cation-substituted samples annealed in oxygen flow contain a superconducting phase withT_c^initnear 95 K.     

The effects of interstitial oxygen on superconducting electronic phases in strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ

Strontium and oxygen co-doped La1.937Sr0.063CuO4＋δ superconductor with Tc≈ 40K, which is obtained by oxidizing strontium-doped starting ceramic sample La1.937Sr0.063CuO4 in NaC10 solution, is annealed under different conditions to allow interstitial oxygen to redistribute. The evolution of the intrinsic superconducting property with the oxygen redistribution is studied in detail by magnetic measurements in various fields. It is found that there occurs the electronic phase separation from the single superconducting phase with Tc ≈ 40 K into two coexisting superconducting states with values of Tc： 15 and 40K or of 15 and 35 K in this system, depending on annealing condition. Our results indicate that the 15, 35 and 40 K superconducting phases associated with the excess oxygen redistribution are all thermodynamically meta-stable intrinsic states in this Sr/O co-doped cuprate.     

Band structure and antiferromagnetism of a single CuO2 layer

We have solved a set of self-consistency equations for the three-band model describing electrons coupled strongly by antiferromagnetic correlations in a single CuO₂ layer. Strong but finite Hubbard correlations are taken into account by using a random phase approximation for the electronic propagators which contain the combined effect of both the Hubbard correlation and the hybridization of copper and nearest neighbor oxygen states. From the Green functions the band structure is determined, which depends strongly on the doping fraction and the antiferromagnetic order parameter 〈s_Q〉. The main impact of doping is to decrease the magnitude of antiferromagnetic fluctuations, although the decrease appears to be quite slow when compared with experimental data.     

PREPARATION, SUPERCONDUCTIVITY AND STRUCTURE OF THE LaBaCaCu3O7-x SUPERCONDUCTORS WITH Tc HIGHER THAN 80 K

In this paper, the preparation process of the tetragonal LaBaCaCu₃O_7-x (LBCCO) superconductor with T_c=84 K is repored. The superconductivity and structure of the LBCCO superconducting phase are investigated by means of X-ray diffraction (XRD), transmission electron microscope(TEM) and superconductivity measurements, The results indicate that the superconducting phase with T_c=82K in the LBCCO system has a tetragonal structure with a=0.3966nm, c=l.1838nm and space group P4/mmm. About 50% of the Ca and La atoms are located in 1d sites (i.e. Y site in the YBCO structure). It is confirmed that there is in fact no orthorhombic to tetragonal transition in this material. The relationship between the oxygen content and T_c is also presented.     

零电阻为106.5K的单相超导化合物Bi1.65Pb0.35Sr2Ca2Cu3Oy的制备与超导电性

采用固相反应法合成了名义组份为Bi_2-xPb_xSr₂Ca₂Cu₃O_y (x=0.30;0.35;0.40;0.45)的样品。对样品进行了物相和结构分析,同时测量了电阻-温度关系和直流磁化率。结果表明:x=0.35的样品为单相材料,X射线相分析和电子衍射表明其相结构类似2223相,为四方结构,其晶格常数为a=b=5.414?,c=37.106?,且沿a,b两个方向都观察到调制结构。电阻和直流磁化率测量结果显示:在温度高于50K以上,仅存在一个107K超导相。此外,单相材料的制备条件(组分、烧结温度、室温下淬火及淬火速率)非常苛刻。如同1-2-3相材料一样,氧含量不仅影响样品的成相规律、零电阻温度,而且还严重影响其正常态的输运性质。 关键词：     

Simulation of coexisting ferromagnetic order and disorder of geometrically frustrated Co2Cl(OH)3

The ground state and phase transition of Co₂Cl(OH)₃ were investigated by Monte Carlo simulation. This compound is a magnet, with a pyrochlore structure distorted along one axis. The magnetic structure at low temperatures consists of coexisting ferromagnetism and random spin, according to experiments. However, the formation mechanism of the coexistence and the interaction between the spins were unclear. We assumed an anisotropic Ising model and examined the ground state by multicanonical Monte Carlo simulation. In a nearest neighbor model, the ground states were highly degenerated. Almost all of the states were spin glass states, but a few of the states were ferromagnetic. The latter magnetic states were ferromagnetic at triangular layers and two in-one out random state at Kagome layers. The latter states should be stabilized if weak ferromagnetic interactions exist between second nearest neighbor spins and correspond to the states reported by the experiments. This expectation was confirmed by simulation.     

LiIO3-Zn(IO3)2 赝二元系的研究

用固态粉末烧结法配制样品,用X射线衍射及差热分析等方法研究并测定了LiIO₃-Zn(IO₃)₂赝二元系的相图。该二元系内存在一新相LiZn(IO₃)₃。它有较大的倍频效应,具有离子导电性。用自编的由粉末衍射数据求单斜晶系的点阵参数的计算机程序成功地求出了该化合物的点阵常数。经过进一步修正,确定它属于正交晶系,α=8.08l?,b=8.729?,c=11.595?,z=4。并确定了化合物存在的成分范围和条件。 关键词：