BaB2O4-K2O和BaB2O4-K2B2O4赝二元系相图的研究

用X射线衍射和差热分析方法研究了BaB₂O₄-K₂O和BaB₂O₄-K₂B₂O₄赝二元系的相平衡关系。BaB₂O₄-K₂B₂O₄属共晶体系,共晶温度为850±3℃,共晶点成分为45mol％K₂O。在Ba 关键词：     

BaO-Li2O-B2O3三元系中BaB2O4-Li2B2O4和BaB2O4-Li2O截面相平衡关系的研究

本文用X射线和差热分析方法对BaO-Li₂O-B₂O₃三元系中的两个截面:BaB₂O₄-Li₂B₂O₄和BaB₂O₄-Li₂O作了研究。在BaB₂O₄-Li₂B₂O₄赝二元系中发现了一个新的化合物4BaB₂O₄·Li₂B₂O₄。化合物在930±3℃由包晶反应形成,并与Li₂B₂O₄形成共晶反应。共晶温度为797±3℃,共晶点组分为79mol％Li₂B₂O₄。在BaB₂O₄-Li₂O截面中也存在化合物4BaB₂O₄·Li₂B₂O₄,其包晶反应温度从930±3℃随Li₂O含量增加下降到908±3℃。在组分60mol％Li₂O处形成另一个新的化合物2BaB₂O₄·3Li₂O。该化合物在630±3℃也是由包晶反应形成,并与Li₂O和Li₂CO₃分别形成共晶反应,共晶温度分别为400±3℃和612±3℃。在BaB₂O₄-Li₂B₂O₄和BaB₂O₄-Li₂O体系中都没有观察到固溶体。用计算机程序分别对化合物4BaB₂O₄·Li₂B₂O₄和2BaB₂O₄·3Li₂O的X射线粉末衍射图案进行了指标化,其结果:4BaB₂O₄·Li₂B₂O₄的空间群为Pmma,a=13.033?,b=14.630?,c=4.247?,每个单胞包含两个化合式单位;2BaB₂O₄·3Li₂O的空间群为Pmmm,a=4.814?,b=9.897?,c=11.523?,每个单胞也含有两个化合式单位。 关键词：     

Li3VO4-Li4SiO4-Li4GeO4赝三元系相图的研究

本文用差热分析法和高温、室温X射线衍射法对Li₃VO₄,Li₄SiO₄的相变过程,Li₃VO₄-Li₄SiO₄,Li₃O₄-Li-4GeO₄赝二元系相图以及Li₃VO₄-Li₄SiO₄-Li₄GeO₄赝三元系相图室温截面进行了研究。发现在Li₃VO₄-Li₄SiO₄,Li₃VO₄-Li₄GeO₄赝二元系中,由于Li₄SiO₄或Li₄GeO₄的加入而使Li₃VO₄的高温γ_II相稳定存在于室温,从而得到一种新的具有高电导率的锂离子导体。作者认为探寻使高温态稳定存在于室温的方法是探索新的离子导体研究中有效途径之一。 关键词：     

Li4SiO4-Li3VO4赝二元系和Li4GeO4-Li4SiO4-Li3VO4赝三元系中新的锂离子导体

本文在室温到300℃的温度范围内研究了Li₄SiO₄-Li₃VO₄和Li₄GeO₄-Li₄SiO₄-Li₃VO₄体系中的离子导电性,发现γ_II相固溶体Li_3+xV_1-xSi_xO₄是好的锂离子导体。所研究的成分中Li_3.3V_0.7Si_0.3O₄的离子电导率最高,室温下为1×10^-5Ω^-1·cm^-1,在42—192℃的电导激活能为0.36eV,电子电导率可以忽略,因而这是迄今所发现的最好的锂离子导体之一。粗略确定了Li₄GeO₄-Li₄SiO₄-Li₃VO₄三元系中电导率高的范围,发现在Li_3.5V_0.5Ge_0.5O₄中Si部分取代Ge可以使电导率进一步提高,Li_3.5V_0.5Ge_0.4Si_0.1O₄的室温电导率可达1.3×10^-5Ω^-1·cm^-1,电导激活能为0.40eV。 关键词：     

Bi2Pb2V2O10的晶体结构

使用X射线单晶衍射法测定了Bi₂Pb₂V₂O₁₀的结构。该晶体属三斜晶系,空间群为C₁¹-P1,单位晶胞内化学式数Z=1,晶胞参数为:a=7.084(4)?,b=7.278(3)?,c=5.587(3)?,α=111.91(5)°,β=95.01(6)°,γ=108.86(4)°,V=245.70?³,D_x=7.35g/cm³,μ(MoK_α)=678,94cm^-1,F(000)=456。用Patterson函数分析及Forier技术测定了结构,对原子坐标、各向同性及各向异性热参数进行了最小二乘方修正,R=0.079。结构分析表明,Bi₂Pb₂V₂O₁₀的Pb原子与O原子形成八角十二面体,Bi原子与O原子形成六角多面体。两个共棱的Pb—O多面体与两个共棱的Bi—O多面体相连,并沿bc平面无限延伸。讨论了吸收的影响。最后,将Bi₂Pb₂VO₁₀的结构与Pb₂SO₅的结构进行了比较。 关键词：     

K0.5Na0.5NbO3-LiSbO3-BiFeO3/CuFe2O4复合陶瓷的制备与磁电性能研究

采用传统的固相法制备了(1-x)(K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃)-xCuFe₂O₄ (x=0.1, 0.2, 0.3, 0.4) 磁电复合陶瓷, 并借助X射线衍射仪、扫描电镜和磁电耦合系数测试仪等对复合陶瓷的微结构和性能进行了分析. 结果表明, 复合陶瓷的K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃和CuFe₂O₄物相之间发生了一定的离子相互扩散作用, 且两相的颗粒大小匹配性较好. 随着CuFe₂O₄含量增加, 复合陶瓷的压电系数从130 pC/N减小到30 pC/N, 饱和磁致伸缩系数从4.5×10^-6增加到12.4×10^-6左右, 磁电耦合系数表现出先增加后减小, 在x=0.3时获得最大的磁电耦合系数9.4 mV·cm^-1·Oe^-1. 关键词： 0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃')" href="#">K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃ 2O₄')" href="#">CuFe₂O₄ 磁电耦合     

SrBi2Ta2O9/Bi4Ti3O12复合铁电薄膜的制备与特性研究

采用溶胶凝胶工艺在p-Si衬底上制备了SrBi₂Ta₂O₉/Bi₄Ti₃O₁₂复合铁电薄膜. 研究了SrBi₂Ta₂O₉/Bi₄Ti₃O₁₂复合薄膜的微观结构与生长行为、铁电性能和疲劳特性. 研究表明: Si衬底Bi₄Ti< 关键词： 2Ta₂O₉')" href="#">SrBi₂Ta₂O₉ 4Ti₃O₁₂')" href="#">Bi₄Ti₃O₁₂ 复合铁电薄膜 溶胶凝胶工艺     

Y1Ba2Cu3O7的维度特性分析

本文中利用变换生成函数的技术计算了在Y₁Ba₂Cu₃O₇晶格上无规行走的逃逸几率,得到了弱耦合极限下的渐近表达式,推算了Y₁Ba₂Cu₃O₇的维度与Cu-O层间的耦合参量的关系,并得到从低维到三维的渡越(crossover)。理论计算表明,Y₁Ba₂Cu₃O₇是一个十分接近三维的体系。 关键词：     

SrNb2O6-NaNbO3-LiNbO3赝三元系相图的研究

本文用X射线衍射、热处理及差热分析等方法测定了SrNb₂O₆-NaNbO₃-LiNbO₃赝三元系的室温截面及相应的SrNb₂O₆-NaNbO₃,SrNb₂O₆-LiNbO₃和NaNbO₃-LiNbO₃等三个赝二元系相图;粗略地研究了Sr_0.42Na_0.16NbO₃-LiNbO₃系的纵截面;含5mol％LiNbO₃及10mol％LiNbO₃的SrNb₂O₆-NaNbO₃的纵截面。确定了室温Sr₂Na(NbO₃)₅(以下略为S₂N)相为四方钨青铜结构。其点阵常数为a=12.36?,c=3.906?.LiNbO₃在S₂N相内的溶解度可达～10mol％,当LiNbO₃含量超过5mol％时,S₂N相畸变为S₂N′相。S₂N′相为正交晶系。实验确定室温S₂N(S₂N′)相系亚稳相。在900-1100℃长时间退火即分解为SrNb₂O₆和以NaNbO₃为基的固溶体的混合物。 关键词：     

Er3+掺杂的Bi2O3-B2O3-SiO2玻璃的光谱性质

测试了Bi₂O₃-B₂O₃-SiO₂玻璃中的Er³⁺离子的吸收光谱、发射光谱、⁴I_13/2的荧光寿命、拉曼光谱,及OH^-的傅里叶红外吸收光谱。应用Judd-Ofelt理论计算了该玻璃中的Er³⁺离子的J-O参数、振子强度、⁴I_13/2能级的寿命,从而利用测得的⁴I_13/2的荧光寿命得出了⁴I_13/2能级的量子效率(15%)。由于较低量子效率可能与OH^-有关,所以计算了玻璃中的OH^-浓度,发现其浓度较高(1.66×10¹⁹cm^-1,相当于Er³⁺浓度的3倍)。应用McCumber理论和四能级模型计算了Er³⁺离子的受激发射截面和荧光发射光谱的半峰全宽,结果与通过吸收光谱计算所得基本吻合。根据透射率和折射率的关系计算了折射率,发现和测量值相差很大,说明有较大的散射,通过拉曼光谱和显微镜测试,认为是玻璃中的微小气泡造成的。     

GEOMETRIC AND ELECTRONIC STRUCTURES OF Ti8C12 CLUSTER

The electronic structure of Ti₈C₁₂ clusters with three possible geometric structures suggested in the literature is studied using the discrete-variational local-density-functional method. The results show that the ground states of the clusters are all degenerate, which means further Jahn-Teller distortions for the geometric structures of clusters. The results also indicate that the distorted dodecahedral Ti₈C₁₂ cluster, which is proposed by Guo et al. and optimized by the first principle calculations, is the most stable one among the clusters we considered and its electronic structure can explain the experimental observations. In this cluster, there is a strong pd bonding between Ti and C atoms, and the density of states at the Fermi energy is high.     

3Cu(IO3)2·2H2O晶体的电子结构研究

本文测定了3Cu(IO₃)₂·2H₂O球晶的电子吸收光谱,吸收峰位于9140cm^-1和15250cm^-1。首次观察到了高达6110cm^-1的低对称晶场分裂。吸收曲线经Gauss分解可得到八个Gauss型吸收峰,分别位于8590,10690,10870,12190,13500,14510,15330和16500cm^-1。测量其EPR谱可得g=2.141±0 关键词：     

Electronic structure of LaRh3B2 and CeRh3B2

The electronic structures of LaRh₃B₂ and CeRh₃B₂ have been calculated using the self-consistent KKR method and are discussed in terms of recent experimental results.     

Structural and electronic properties of YPd5Al2

We present a study of structural and electronic properties of YPd₅Al₂. Specific-heat measurements reveal a relatively low Sommerfeld coefficient of the electronic contribution γ=4.1 mJ mol⁻¹ K⁻². No superconductivity is found down to 0.4 K. First-principles electronic-structure calculations based on density-functional theory have been performed and have been compared with available experimental structural and electronic data.     

C60分子电子激发态结构的理论研究

C₆₀分子有较丰富的分子键轨道,同时C₆₀分子离子是稳定存在的,因此预期C₆₀分子的里德伯轨道也是稳定存在的。本文在独立电子近似的基础上,应用多重散射自洽场方法,从理论上统一自洽地探讨了C₆₀分子的分子键轨道和分子里德伯轨道的能级结构。这些轨道能级结构在独立电子近似的层次上模拟了C₆₀分子的电子结构。所得结果和已有的理论和实验结果进行了比较和分析,说明本文结果是自洽合理的,并和已有的实验值符合良好 关键词：     

Bi2O3-Y2O3系高氧离子导体的离子电导和电子电导的研究

用交流电桥法研究了Bi₂O₃-Y₂O₃体系含22.5—30mol％Y₂O₃烧结试样在po₂值由1至10^-21atm范围内氧离子的电导率,实验证明该种材料的氧离子电导率比同温度下ZrO₂基固体电解质高若干倍;用这种材料作为固体电解质组成氧浓差电池,电池电动势和理论电动势的比值E/E₀等于1或接近1,说明这种材料几乎为纯氧离子导体,p型电子空穴导电性很小;用库伦滴定抽氧法测定了含Y₂O₃ 27.5mol％样品的电子导电特征氧分压,其值为lgp_e＇=(-767000/T)+655,电子导电性极小。可期望为一种新型氧离子导体材料。 关键词：     

Electronic structure and magnetic properties of Gd3Co11B4 compound

The electronic structure of hexagonal Gd₃Co₁₁B₄ compound has been studied by X-ray photoemission spectroscopy (XPS) and ab initio self-consistent tight binding linear muffin tin orbital (TB LMTO) method. We have found a good agreement between the experimental XPS valence band spectra and theoretical LMTO calculations. Results showed that the Gd₃Co₁₁B₄ compound is ferrimagnetic with the calculated total magnetic moment M=14.29 μ_B/f.u. The values of the magnetic moments on Co atoms strongly depend on the local environment. We have also compared the electronic structure and magnetic properties of Gd₃Co₁₁B₄ compound with those of Nd₃Co₁₁B₄ compound.     

Electronic structure of the Sr2MgSi2O7:Eu persistent luminescence material

The electronic structures of the distrontium magnesium disilicate (Sr₂MgSi₂O₇(:Eu²⁺)) materials were studied by a combined experimental and theoretical approach. The UV-VUV synchrotron radiation was applied in the experimental study while the electronic structures were investigated theoretically by using the density functional theory. The structure of the valence and conduction bands and the band gap energy of the material as well as the position of the Eu²⁺ 4f ground state were calculated. The calculated band gap energy (6.7 eV) agrees well with the experimental value of 7.1 eV. The valence band consists mainly of the oxygen states and the bottom of the conduction band of the Sr states. The calculated occupied 4f ground state of Eu²⁺ lies in the energy gap of the host though the position depends strongly on the Coulomb repulsion strength. The position of the 4f ground state with respect to the valence and conduction bands is discussed using the theoretical and experimental evidence available.     

Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C9H19NH3)2PbI2Br2

(C₉H₁₉NH₃)₂PbI₂Br₂ compound is a new crystal belonging to the large hybrid organic-inorganic perovskites compounds family. Optical properties are investigated by optical absorption UV-visible and photoluminescence (PL) techniques. Bands to band absorption peak at 2.44 eV as well as an extremely strong yellow-green photoluminescence emission at 2.17 eV is observed at room temperature. First principle calculations based on the DFT and FLAPW methods combined with LDA approximation are performed as well. Density of state close to the gap is presented and discussed in terms of optical absorption and photoluminescence experimental results. The perfect agreement between experimental data and electronic structure calculations is highlighted.     

Ab initio studies on n-type and p-type Li4Ti5O12

This paper studies the structure and electronic properties of Li4Ti5O12, as anode material for lithium ion batteries, from first principles calculations. The results suggest that there are two kinds of unit cell of Li4Ti5O12: n-type and p-type. The two unit cells have different structures and electronic properties:the n-type with two 16d site Li ions is metallic by electron, while the p-type with three 16d Li ions is metallic by hole. However, the Li4Ti5O12 is an insulator. It is very interesting that one n-type cell and two p-type cells constitute one Li4Ti5O12 supercell which is insulating. The results show that the intercalation potential obtained with a p-type unit cell with one additional electron is quite close to the experimental value of 1.5 V.