远红外光纤材料(MnF_2)_x(BaCl_2)_(100-x)玻璃结构的EXAFS和WAXS研究

本文用扩展X射线吸收谱(EXAFS)和X射线大角散射谱(WAXS)对远红外光纤材料复合卤化物玻璃(MnF_2)_x(BaCl_2)_(166-x)(x=65,60,55)的短程结构进行了研究。从MnK吸收限的EXAFS和样品的非晶衍射图,得到了Mn原子的近邻原子配位信息。结果表明F,Cl原子在Mn原子周围形成了混合配位的八面体(MnCl_2F_4),这些八面体以Mn—F键为桥键连成“之”字型链,Ba分布于各链之间将它们连结起来。随着BaCl_2含量从35%mol增加到45%mol,“之”字型链发生断裂,形成孤立的八面体(MnCl_2F_4)。     

非晶和纳米ZrO2·Y2O3(15%)的X射线衍射与扩展X射线吸收精细结构研究

利用粉末X射线衍射和扩展X射线吸收精细结构(EXAFS)技术对用化学共沉淀法制备的非晶和纳米ZrO₂·15%Y₂O₃体系进行了研究.粉末X射线衍射结果表明,300℃温度处理的样品呈非晶态,500℃时样品已经晶化,形成单一立方相的纳米结构.EXAFS分析显示,在从非晶态向纳米结构晶化的过程中,最近邻的ZrO配位层的配位数和键长没有发生明显的改变,说明300℃时已经形成和900℃相同的最近邻局域结构.而对于ZrZr(Y)配位层,随着晶粒尺寸的减 关键词： EXAFS 晶化 配位数 键长     

Fe80B20,Fe80Si6B14金属玻璃中近邻原子间的相互作用

用转靶X射线源及弯晶EXAFS谱仪测定了Fe₈₀B₂₀及Fe₈₀Si₆B₁₄金属玻璃中铁的X射线K吸收谱。由EXAFS谱确定了两种金属玻璃的近邻结构参量。此外,通过测定XANES谱并与纯铁及其有关的化合物Fe₂B,FeB中铁的XANES比较发现:吸收边能量、“白线”结构等均出现一些变化,表明两种金属玻璃的近邻原子Fe-B,Fe-Si以及Fe-Fe之间的相互作用比铁与硼所形成的稳定化合物中要强,这对于决定金属玻璃的短程序结构具有重要的作用。 关键词：     

FeS2多晶薄膜电子结构的实验研究

用磁控溅射方法制各纯Fe薄膜，并硫化合成FeS₂. 采用同步辐射X射线近边吸收谱与X射线光电子能谱研究了薄膜的电子结构. 结果表明，合成的FeS₂薄膜，在费米能级附近，有较强的Fe 3d态密度存在，同时，在价带谱中2—10eV处有强度较大的S 3p态密度存在；Fe的3d轨道在八面体配位场作用下分别为t_2g和e_g轨道，实验中由Fe的吸收谱计算得到两分裂能级之差为2.1eV;实验测得FeS₂价带结构中导带宽度约为2.4eV，导带上方仍存在第二能隙，其宽度约为2.8eV. 关键词： 磁控溅射 二硫化铁 X射线吸收近边结构 电子结构     

X射线吸收谱对Ga0.946Mn0.054As薄膜中缺陷的研究

采用低温分子束外延法(LT-MBE)制备出Ga_0.946Mn_0.054As稀磁半导体(DMS)薄膜.通过X射线吸收谱(XAS)研究影响Ga_0.946Mn_0.054As薄膜性质的主要缺陷Mn间隙原子(Mn_I)和As反位原子(As_Ga).实验结果表明,在较低生长温度(T_S=200℃)下Ga_0.946Mn_{0.054 关键词： 0.946}Mn_0.054As稀磁半导体')" href="#">Ga_0.946Mn_0.054As稀磁半导体 X射线吸收谱 As反位缺陷 Mn间隙原子     

新型激光晶体Yb:KY(WO4)2的结构与光谱

采用顶部籽晶提拉法，以K₂W₂O₇为助溶剂，生长了Yb:KY(WO₄)₂新型激光晶体.经热重-差热分析，确定晶体熔点为1045℃，相变温度为1010℃.X射线粉末衍射测试，验证所生长的晶体为β-Yb:KY(WO₄)₂.晶体结构分析确定Yb:KY(WO₄)₂晶体由WO₆八面体连接而成，WO₆八面体是由双氧桥(WOOW)及单氧桥(WOW)构成.晶体粉末样品室温下的红外及拉曼光谱测试，确定WO₆原子基团、双氧桥及单氧桥的振动频率.晶体的吸收峰位于940nm，980nm，发射峰位于989nm—1030nm. 关键词： 晶体结构 光谱 晶体生长     

YBa2(Cu0.95M0.05)3O7-δ的代换效应及其中子衍射研究

X射线衍射实验表明YBa₂(Cu_0.95M_0.05)₃O_7-δ(M=Ti,V,Cr,Mn,Fe,Co,Ni,Cu和Zn)均为单相结构。Fe,Co,Ni和Zn对Cu的替代使超导临界温度T_c显著下降,而同样含量的Ti,V,Cr,Mn对Cu的替代并未对超导性能产生显著影响。并利用中子衍射分析了Ti,Mn,Fe和Co对Cu原子的取代,发现代换原子对Cu的两个晶位各自存在不同的择优占据 关键词：     

多重散射团簇方法对吸附系统SO2/Ag(110)的理论分析

利用多重散射团簇方法(MSC)对吸附系统SO₂/Ag(110)的S原子K边X射线吸收精细结构谱(NEXAFS)作了理论分析.研究表明,覆盖度为0.5时,吸附的SO₂的S—O键长比气体状态时增长了(0.014±0.006)nm,OSO键角减小了15°±5°;SO₂分子的S原子处于芯位,但两个O原子处于不对称的位置;分子平面与(110)的夹角约为52°,同时分子平面相对衬底表面法线有一小角度的倾斜.MSC计算证实了该吸附系统存在一介于π^{关键词： X射线吸收精细结构 2/Ag(110)')" href="#">吸附系统SO₂/Ag(110) 多重散射团簇方法}     

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.     

O2在Pt(111)面吸附与解离的原子交叠电子离域研究

用原子交叠和电子离域-分子轨道(ASED-MO)方法和原子集团模型Pt₂₁O₂研究了O₂与Pt(111)面的相互作用过程。由总能极小,发现O₂在Pt(111)面平躺吸附比垂直吸附能量更低,其中O₂平行吸附于桥位是最稳定的吸附位,而且O₂分子键长伸长到1.35?,与最近的近边X射线吸收精细结构谱(NEXAFS)实验值(1.37±0.05)?符合得很好。同时,衬底向O_{2 关键词：}     

非晶态(Fe1-xVx)84B16合金的磁性和电性

用单辊急冷法制备了非晶态(Fe_1-xV_x)₈₄B₁₆(x=0,0.02,0.04,0.06,0.10)合金的薄带,分别用磁天平和四端引线法测量了饱和磁化强度和高温电阻率的温度关系。得到平均每个磁性原子的磁矩随V含量的增加近似线性下降,计算出每个Fe原子和每个V原子的平均磁矩分别为2.08μ_B和-5.08μ_B。居里温度T_c从x=0时的622K下降到x=0.10时的478K。利用自旋波激发公式:σ(T)=σ(0)(1-BT^* 关键词：     

Structure,vibrational study and conductivity of the trihydrated uranyl bis(dihydrogenophosphate): UO2(H2PO4)2·3H2O

The X-ray structure (293 K) of UO₂(H₂PO₄)₂·3H₂O has been refined (R = 0.062): M_r = 518g, space group: P2₁/c (Z = 4); $\text{a = 10.816(1)}\text{A}\text{?}$, $\text{b = 13.896(2)}\text{A}\text{?}$, $\text{c = 7.481(1)}\text{A}\text{?}$, β = 105.65(1)^°, $\text{V = 1082.7(2)}\text{A}\text{?}{}^3$; D_c = 3.17 Mg m^?3. The structure consists of infinite chains along the (101) axis with U atoms bridged by two H₂PO₄ groups. The U atom is surrounded by a pentagonal bipyramid of oxygen atoms, one of them being an equatorial water molecule. The cohesion between the chains is ensured by hydrogen bonds involving the two last water molecules. An assignment of IR and Raman bands with isotopic substitution spectra is proposed. A phase transition at 128 K was made evident by DSC and spectroscopy. The room-temperature phase is characterized by a high disorder of the OH bond orientation while in the low-temperature phase H₂O and POH species appear well oriented. The conductivity seems to occur by proton transfer and protonic-species rotation at the POH-water molecular interface between the chains. ac conductivity has been determined by means of the complex-impedance method ($\text{σ}{}_{\mathrm{<mtext>RT</mtext>}}\text{～ (3?12) × 10}{}^{\mathrm{?5}}\text{Ω}{}^{\mathrm{?1}}\text{cm}{}^{\mathrm{?1}}$; E ～ 0.20 eV).     

The heat capacity of the layer compounds (CH3CH2CH2NH3)2MnCl4 and (CH3CH2CH2NH3)2CdCl4 from 10 K TO 300 K

The heat capacity of the layer compounds tetrachlorobis (n-propylammonium) manganese II and tetrachlorobis (n-propylammonium) cadmium II, (CH₃CH₂CH₂NH₃)₂MnCl₄ and (CH₃CH₂CH₂NH₃)₂CdCl₄ respectively, has been measured over the temperature range 10 K ?T ? 300 K.Two known structural phase transitions were observed for the Mn compound in this temperature region: at T = 112.8 ± 0.1 K (ΔH_t= 586 ± 2 J mol^?1; ΔS_t = 5.47 ± 0.02 J K^?1mol^?1) and at T =164.3 ± (ΔH_t = 496 ± 7 J mol^?1; ΔS_t =3.29 ± 0.05 J K^?1mol^?1). The lower transition is known to be from a monoclinic structure to a tetragonal structure, while the upper is from the tetragonal phase to an orthorhombic one. From comparison with the results for the corresponding methyl Mn compound it is deduced that the lower transition primarily involves changes in H-bonding while the upper transition involves motion in the propyl chain.A new structural phase transition was observed in the Cd compound at T= 105.5 ± 0.1 K (ΔH_t= 1472.3 ± 0.1 J mol^?1; ΔS_t = 13.956 ± 0.001 J K^?1mol^?1), in addition to two transitions that have been observed previously by other techniques. The higher of these transitions(T = 178.7 ± 0.3 K; ΔH_t = 982 ± 4 J mol^?1 ΔS_t = 6.16 ± 0.02 J K^? mol^?1) is known to be between two orthorhombic structures, while the structural changes at the lower transition (T= 156.8 ± 0.2 K; ΔH_t = 598 ± 5 J mol^?1, ΔS_t = 3.85 ± 0.03 J K^?1 mol^?1) and at the new transition are not known. It is proposed that these two transitions correspond respectively to the tetragonal to orthorhombic and monoclinic to tetragonal transitions in the propyl Mn compounds.In addition to the structural phase transitions (CH₃CH₂CH₂NH₃)₂MnCl₄ magnetically orders at t? 130 K. The magnetic contribution to the heat capacity is deduced from the heat capacity of the corresponding diamagnetic Cd compound and is of the form expected for a quasi 2-dimensional Heisenberg antiferromagnet.     

Local order and structural transitions in the molecule-based layer ferrimagnet (n-C4H9)4N FeFe(C2O4)3

Local structural order and temperature-dependent structural variation have been studied in the molecular-based layer ferrimagnet (n-C₄H₉)₄N Fe^IIFe^III(C₂O₄)₃ by EXAFS and high resolution X-ray powder diffraction. The EXAFS spectra measured at the Fe K-edge are successfully modelled by successive O, C, O and metal shells, showing that even when there is extensive structural disorder due to stacking faults, the local structural order in this class of ferrimagnets is fully retained. In this salt, which shows remarkable negative magnetisation at low temperature (Néel class Q), the EXAFS Debye-Waller factor has a discontinuity at 40 K, corresponding to one found in the magnetisation. At the same temperature there is also a change in the expansion of the lattice as evidenced by the high resolution X-ray powder diffraction.     

MgF2:Mn2+光谱、超精细常数和局部结构的关联

基于电子顺磁共振(EPR)超精细常数A_s确定键长的新方法和半自洽场d轨道理论，对MgF₂:Mn²⁺光谱和EPR超精细常数作出了统一解释.得到室温下MgF₂:Mn²⁺晶体中杂质中心Mn—F的键长为0.2124±0.0010nm. 关键词： 晶体场 电子顺磁共振 光学和磁学性质     

Chloride perovskite layer compounds of [NH3-(CH2)n-NH3]MnCl4 formula

[NH₃-(CH₂)_n-NH₃]MnCl₄ compounds with n = 2, …, 5 are chloride perovskite layer structures. The room temperature phase of members with odd numbers of carbon atoms is orthorhombic, whereas even numbers lead to monoclinic structures. Structural phase transitions were found in all compounds with n > 2. The magnetic behaviour is similar to the (C_nH_2n+1NH₃)₂MnCl₄-family.     

Investigations of Sm6(Mn1-xFex)23 system

The new Sm₆(Mn_1-xFe_x)₂₃(0?x?1.0) system hasbeen synthesized and investigated in a wide temperature range by the X-ray, magnetometric and Mössbauer effect methods. The X-ray studies show that the system forms solid solutions which are isostructural with the Th₆Mn₂₃ type crystal structure throughout the entire compositional range. Both Fe-rich and Mn-rich regions of the system are magnetically ordered and are separated from each other by the non-magnetically ordered 0.22?x?0.33 region. The substitution of Fe atoms for Mn atoms in the Mn-rivh region and similarly of Mn atoms for Fe atoms in the Fe-rich region decreases both the Curie temperature and the value of the magnetic moment per molecule. The temperature dependence of the reciprocal susceptibility obeys the Néel law. The Mössbauer absorption spectra reflect wide distributions of the ⁵⁷Fe hyperfine interaction parameters, and disappearance of long range magnetic coupling of Fe atoms in the magnetically ordered x=0 to 0.22 composition range.     

Electromechanical and ferroelectric properties of (Bi1/2Na1/2)TiO3-(Bi1/2K1/2)TiO3- (Bi1/2Li1/2)TiO3-BaTiO3 lead-free piezoelectric ceramics for accelerometer application

Lead-free (0.90-x)(Bi_1/2Na_1/2)TiO₃-0.05(Bi_1/2K_1/2)TiO₃-x(Bi_1/2Li_1/2)TiO₃-0.05BaTiO₃ piezoelectric ceramics (abbreviated as BNKLBT-100x, with x ranged from 0 to 2.5 mol %) were prepared by a conventional mixed oxide method. Effects of the amount of (Bi_1/2Li_1/2)TiO₃ (BLT) on the electrical properties and crystal structure of the BNKLBT ceramics were examined. BNKLBT-1.5 ceramics have good properties with piezoelectric constant d₃₃=163 pC/N, electromechanical coupling factor k_p=0.33, k_t=0.53, relative permittivity ε_r=785 and dissipation factor cosδ=2.2% at 1 kHz. The sample has larger remnant polarization than BNKLBT-0 ceramics and the same coercive field as BNKLBT-0 ceramics. X-ray diffraction analysis shows that the incorporated BLT diffuses into the BNT–BKT–BT lattice to form a solid solution during sintering, but changes the crystal structure from rhombohedral to tetragonal symmetry at higher BLT amounts. Depolarization temperature (T_d) of the BNKLBT-100x ceramics increases from 102 °C to ∼136 °C for BNKLBT-0 to BNKLBT-2.5. BNKLBT-1.5 is used as the transduction element in compressive type accelerometer and its sensitivity is calibrated by the back-to back method. Within the ±2.5% tolerance, the lead-free accelerometer has a mean value of 2.97 pC/ms^-2 within 50 Hz–12.45 kHz and the lead-based accelerometer has a mean value of 4.34 pC/ms^-2 within 50 Hz to 8.24 kHz. PACS 77.22.Ej; 77.84.-s; 85.50.-n     

The doping effects of BiFe1-xCoxO3 (x=0.0-0.8) in layered perovskite Bi4Ti3O12 ceramics

Bi5Fe1-xCoxTi3O15(x = 0.0, 0.2, 0.4, 0.5, 0.6, and 0.8) multiferroic ceramics are synthesized in two steps using the solid state reaction technique. X-ray diffraction patterns show that the samples have four-layer Aurivillius phases. At room temperature (RT), the samples each present a remarkable coexistence of ferromagnetism (FM) and ferroelectricity (FE). The remnant polarization (2P r ) reaches its greatest value of 14 μC/cm 2 at x = 0.6. Remnant magnetization (2M r ) first increases and then decreases, and the greatest 2M r is 7.8 menu/g when x = 0.5. The magnetic properties for x = 0.4 are similar to those for x = 0.6, indicating that the magnetic properties originate mainly from the coupling between Fe 3+ and Co 3+ ions, rather than from their own magnetic moments.     

Magneto-optical measurement on the layer type magnet (CH2)2(ND3)2MnCl4

The linear birefringence (LB) of the antiferromagnet (CH₂)₂(ND₃)₂MnCl₄ has been measured as a function of temperature and in magnetic fields up to 100 kOe. The temperature dependence of the LB points to a pronounced two dimensional magnetic behaviour. No anomaly corresponding to the effect of three dimensional ordering could be detected at T_N. In theffield dependent measurements the spin flop at H_SF = 33.6 ± 1 kOe (T = 4K) could clearly be detected.