Ti+(CO2)2Ar和Ti+(CO2)n(n=3-7)络合物离子的红外光解离光谱 (cited: 1)

利用脉冲激光溅射-超声分子束载带方法制备了气相Ti⁺(CO₂)₂Ar和Ti⁺(CO₂)_n(n=3-7)络合物离子．采用红外光解离光谱研究了这些选定的质量离子的振动光谱． 对于每一种络合物离子, 在CO伸缩振动频率范围都观察到了振动峰,表明这些离子具有插入的OTi⁺CO(CO₂)_n-1结构． 对于n≦5的OTi⁺CO(CO₂)_n-1离子,其CO振动和CO₂的反对称伸缩振动频率都比自由的CO和CO₂的频率要高,表明CO和CO₂配体与中心金属离子之间主要是静电相互作用．实验结果还表明TiO⁺可以直接络合五个配体(1个CO和4个CO₂分子)．对于n=2络合物体系,除了插入的OTi⁺CO(CO₂)结构以外,还观察到了具有弯曲结构的OCO-Ti⁺-OCO异构体的存在     

双层反铁磁体K3Cu2F7 中轨道序驱动的自旋二聚化

基于自旋-轨道-晶格Hamilton量,应用团簇自洽场方法,研究了双层钙钛矿结构材料K₃Cu₂F₇基态的晶格、磁及轨道结构,发现近孤立的双层的对称破缺和Jahn-Teller晶格畸变使得Cu²⁺离子在每层内交替占据 z²-x²〉/ z²-y²〉轨道,进而导致双层的层间表现为强的反铁磁耦合,层内为弱的铁磁耦合.强反铁磁耦合导致层间     

Eu2+,Mn2+在BaZnP2O7中的发光及Eu2+→Mn2+能量传递

采用高温固相法合成了BaZnP₂O₇:Eu²⁺,Mn²⁺荧光粉，并对其发光性质及Eu²⁺对Mn²⁺的能量传递机理进行了研究.Eu²⁺和Mn²⁺在380 nm和670nm的发射峰分别由Eu²⁺的5d—4f跃迁和Mn²⁺的⁴T₁(^{4相似文献}   

Ca3Sc2Si3O12:Ce3+的第一性原理研究

对Ca₃Sc₂Si₃O₁₂:Ce³⁺共掺杂N^3-、Sc³⁺、Mn²⁺、Mg²⁺和Na⁺进行第一性原理计算,研究不同的电荷补偿对发光中心Ce³⁺的影响．首先利用密度泛函理论构建超晶胞模型对Ce³⁺周围的局部结构进行了优化,然后通过CASSCF/CASPT2 RASSI-SO计算得到Ce³⁺的4f→5d跃迁能量．计算数据与实验光谱相吻合．实验光谱中的一个未知峰值理论分析确认是Sc³⁺替代Si⁴⁺导致的．     

OCS+分子经由B2∑+←X2∏跃迁的光解离谱

制备出确定旋轨态的OCS⁺(X²∏)离子,在260～325 nm波长范围内研究了OCS^{+经由B2∑+←X2∏_3/2(000)和B2∑+←X2∏_1/2(000,001)跃迁的分质量光解离谱．由光解离谱得到OCS+(B2∑+)电子态的光谱常数υ1(CS stretch)=828.9(810.4) cm-1,υ2(bend)=491.3 cm-1和υ3(CO stretch)=1887.2 cm-1．在B2∑+←X2∏跃迁谱中只能观察到B2∑+(010)←X2∏_1/2(000)跃迁的谱峰, 而观察不到B2∑+←X2∏_3/2(000)跃迁的谱峰． 用X2∏电子态的(000)2∏_1/2和(010)2∑+_1/2电子振动能级之间的K耦合解释了这种B2∑+的υ2弯曲振动模的激发对X2∏电子态的旋轨分裂分量(Ω=1/2,3/2)的相关性}     

La2Zr2O7:Eu3+纳米棒的合成、表征及其荧光性能

采用传统固相法和水热法成功地制备出棒状La₂Zr₂O₇:Eu³⁺荧光粉. 利用X射线粉末衍射仪、透射电镜和荧光光谱仪等分析了产物的结构、形貌和发光特性. 结果表明红色荧光粉La₂Zr₂O₇:Eu³⁺有良好的晶相,属于立方结构,空间点群为Fd3m; 其形貌主要为纳米棒, 平均直径约47 nm, 长度为50～700 nm. 并对纳米棒的生长机理进行了探讨. 在466 nm蓝光激发下,La₂Zr₂O₇:Eu³⁺荧光粉能发射出Eu³⁺的特征红色荧光,发射主峰位于616 nm处,归属于Eu³⁺的⁵DO_→⁷F2_{超灵敏电偶极跃迁.此外,在产物的发射光谱中能够观察到⁵D}1_→⁷FJ _{(J=0, 1, 2)跃迁和⁵D}1_→⁷FJ _{(J=1, 2, 4)跃迁的劈裂峰,这说明Eu³⁺处在低对称性的晶体场格位中.}     

Yb3+:Gd2SiO5晶体的结构和光谱性能

采用提拉法成功生长尺寸为φ30 mm× 75 mm的15at.%Yb³⁺:Gd₂SiO₅单晶, 并用Reitveld全谱拟合方法确定了其晶格常数、原子坐标和温度因子等参数. 用吸收光谱计算了Yb³⁺离子²F_7/2↔ ²F_5/2能级跃迁的振子强度、谱线强度、跃迁概率、 能级寿命和积分发射截面等光谱参数, 并根据激光性能评估得出结论: 表明该晶体具有较大的阈值特性, 有望采用大功率激光二极管泵浦实现可调谐或超快激光输出.     

压力对纳米CoFe2O4/SiO2复合材料结构的影响

 采用溶胶-凝胶工艺和高温高压实验技术,制备了纳米CoFe₂O₄/SiO₂复合材料。利用X射线衍射仪、扫描电子显微镜和振动样品磁强计,对样品的结构、微观形貌和磁性进行了研究,并对CoFe₂O₄中阳离子的占位情况进行了讨论。结果表明,随着处理压力的升高,样品的晶粒尺寸增大,晶格常数减小,比饱和磁化强度增大。通过计算结果可以推断,压力的升高导致CoFe₂O₄中的部分Fe³⁺从A位移向了B位,而部分Co²⁺则从B位移向了A位。     

退火对He注入及随后208Pb27+辐照的Al2O3单晶PL谱的影响

利用高能离子研究了110 keV 的He⁺注入Al₂O₃单晶及随后230 MeV的²⁰⁸Pb²⁷⁺辐照并在不同温度条件下退火样品的光致发光的特性. 从测试结果可以清楚地看到在375 nm，390 nm，413 nm 和450 nm 出现了强烈的发光峰. 经过600 K退火2 h后测试结果显示，390 nm发光峰增强剧烈，而别的发光峰显示不明显. 在900 K退火条件下，390 nm的发光峰开始减弱相反在510 nm出现了较强的发光峰，到1100 K退火完毕后390 nm的发光峰完全消失，而510 nm的发光峰相对增强. 从辐照样品的FTIR谱中看到，波数在460—510 cm^-1间的吸收是振动模式，经过离子辐照后，吸收带展宽，随着辐照量的增大，Al₂O₃振动吸收峰消失，说明Al₂O₃振动模式被完全破坏. 1000—1300 cm^-1之间为Al-O-Al桥氧的伸缩振动模式，辐照后吸收带向高波数方向移动. 退火后的FTIR谱变化不大.     

Tb2Fe15.5Cr1.5化合物的本征磁致伸缩

通过x射线衍射及磁测量手段研究了Tb₂Fe_15.5Cr_1.5化 合物的热膨胀性质及本征磁致伸缩性质.研究结果表明Tb₂Fe_15.5Cr _1.5化合物在293—672K的温度范围内具有六角相的Th₂Ni_{17型结构.在432—522K的温度范围内具有负热膨胀 性质，其平均热膨胀系数=-157×10^-5/K.对本征磁致伸缩的研究结果表明Tb2Fe15.5Cr1.5化合物中存在着较强的各向异性的本 征磁致伸缩，293K时其本征体磁致伸缩约为84×10^-3，晶格畸变主要发生在c 轴方向上.磁测量研究结果表明Tb2Fe15.5Cr1.5化合物的居里温度约为494K，比其母 合金Tb2Fe17高约80K.}     

Concentration or modulation layering of perfect single crystals Bi2Sr2?xLaxCuO6+δ and Bi2?yPbySr2?xLaxCuO6

Precision structural studies of layering of perfect crystals Bi ₂ Sr _2−x La _x CuO _6+δ (BSLCO) ∼ 10 μm thick, grown by free growth within crystallized melt cavities, detect a macrolayer structure with each layer up to 0.1 μm thick. In the lanthanum concentration range x = 0.6−0.8, only modulation layering is observed. In the concentration range x = 0.3−0.5, either layers with two different lanthanum concentrations, but with the same modulated superlattice type, or layers with the same lanthanum concentration, but with two different modulated superlattice types are observed. At low lanthanum concentrations (0 < x < 0.26), layering into two or even three layer types with different lanthanum concentrations are almost always observed. Modulation suppression when lead is added to a mixture leads to the same layered structure of samples, but with appreciable variations in lattice parameters in the ab plane of individual layers and a and b axis rotation by several degrees with respect to each other in these layers. Thus, the superlattice in BSLCO single crystals stabilizes their composition in the ab plane, and inevitable variations in growth conditions lead to the layered structure of such crystals. Original Russian Text ? V.P. Martovitsky, A. Krapf, 2008, published in Kratkie Soobshcheniya po Fizike, 2008, Vol. 35, No. 3, pp. 29–38.     

ESR study of lithium incorporation by V2O5 single crystals

Lithium has been chemically and electrochemically incorporated into V₂O₅ single crystals. The ESR spectra of these room temperature bronzes are characterized by the same g tensor as α-Li_xV₂O₅ high temperature bronzes. This suggests that V₂O₅ acts as a three-dimensional framework host and that lithium is inserted into the channels of the orthorhombic structure. However, Li⁺ ions are not randomly distributed into the lattice. A clustering of the paramagnetic centers surrounding these ions is observed, giving an exchange narrowed ESR signal. The usual 29 hyperfine line ESR spectrum of high temperature α-Li_xV₂O₅ is again observed after heating the crystal above 300°C showing that these new bronzes convert to the previously reported Li_xV₂O₅ bronzes.     

A new sodium samarium borate Na3Sm2(BO3)3

A new sodium samarium borate with composition Na₃Sm₂(BO₃)₃ (NSBO) has been synthesized by high temperature solid state reaction. The yellowish transparent single crystals of Na₃Sm₂(BO₃)₃ have been grown from the Na₂CO₃-H₃BO₃ flux system using the top-seeded solution growth (TSSG) method. X-ray diffraction analysis demonstrated that the NSBO crystals belong to orthorhombic systems and lattice parameters are a=5.0585 Å, b=11.0421 Å, c=7.0316 Å. The measurement of the infrared spectrum indicated that the basic anionic groups are the BO³⁻₃ groups. Furthermore, Na₃Sm₂(BO₃)₃ exhibits an optical second harmonic generation effect which is close to that of KDP (KH₂PO₄).     

Strain induced ferroelectricity in the SrZrO3 / SrTiO3 superlattice: First principles study

The lattice distortion strain induced ferroelectricity in SrZrO₃/ SrTiO₃ superlattice is studied using first principles density functional theory. Within the tetragonal symmetry , the lattice distortion from the lattice mismatch in the superlattice structure is determined through energy minimization. This kind of lattice distortion leads to the formation of spontaneous polarization in the superlattice, although neither SrZrO₃ nor SrTiO₃ is ferroelectric. From analysis of the relative displacements of the cations and anions, we have found that the SrZrO₃ cell may make a greater contribution to the polarization in the SrZrO₃/ SrTiO₃ superlattice than the SrTiO₃ cell. An extremely large polarization of 42.7 μC/cm² has been predicted.     

Laser Raman study of phase transformations in [N(CH3)4]2ZnCI4 single crystals

We report temperature-dependent Raman studies on single crystals of [N(CH₃)₄]₂ZnCI₄ from 300 to 10 K. The observed spectral features suggest that both the N(CH₃)₄ ⁺ and ZnCl^2- ₄ ions are distorted from their regular tetrahedral structure and occupy sites of C_s symmetry in the lattice at room temperature. From the variation of line width of some selected Raman bands and other spectral changes as a function of temperature, it is inferred that both the ZnCl^2- ₄ and—CH₃ groups have high motional freedom at room temperature and the different phase transitions up to 160 K are triggered by the gradual freezing-in of orientational freedom of these groups, while the N—C₄ tetrahedra do not play any significant role in these phase transitions. The monoclinic to orthorhombic superlattice phase transitions at 159 K is triggered by freezing-in of the orientational motions of both the ZnCl^2- ₄ and N(CH₃)⁺ ₄ groups in the lattice.     

Lithium ordering and NMR linewidth in Li0.33TiS2

The low temperature ⁷Li linewidths and second moments have been analyzed for Li_0.33 TiS₂ and Li_0.97 TiS₂. Moment calculations demonstrate that the linewidth is a sensitive indicator of order on a two dimensional lattice of dipoles. The calculated dipolar second moment is not consistent with a simple √3 a_o superlattice in Li_0.33 TiS₂, but is consistent with a random arrangement of lithium ions and several more complex superlattices recently proposed by Kanamori and Kaburagi.     

Defect types and room-temperature ferromagnetism in undoped rutile TiO2 single crystals

Room-temperature ferromagnetism has been experimentally observed in annealed rutile TiO2 single crystals when a magnetic field is applied parallel to the sample plane.By combining X-ray absorption near the edge structure spectrum and positron annihilation lifetime spectroscopy,Ti3+-V O defect complexes(or clusters) have been identified in annealed crystals at a high vacuum.We elucidate that the unpaired 3d electrons in Ti3+ ions provide the observed room-temperature ferromagnetism.In addition,excess oxygen ions in the TiO2 lattice could induce a number of Ti vacancies which obviously increase magnetic moments.     

Neutron diffraction determination of the magnetic structures of NpCo2Si2 and NpCu2Si2

A small polycrystalline ingot sample of NpCo₂Si₂ (weight ≈ 1.5 g) has been studied by neutron diffration between 2 and 160 K on the multi-detector D1B of ILL, Grenoble. At 100 K, the crystal structure is body-centered tetragonal (space group 14/mmm) with a = 3.886 Å and c =9.649 Å. Below T_N = (44 ± 2) K, seven superlattice lines are observed which correspond to a simple tetragonal lattice with lattice constants as above. They are consistent with a type I antiferromagnetic structure of the Np (2a) sublattice, with (001) ferromagnetic sheets coupled antiferromagnetically according to the sequence +-+-. At 6 K, the neptunium moment obtained from the diffracted intensities is: (1.48 ± 0.20)_μuB, and makes an angle 52° ± 15° with the c axis. The cobalt moment is certainly smallet than 0.3_μuB. The Np moment correlates well with the ²³⁷Np hyperfine field deduced from Mos?sbauer spectroscopy; the sublattice magnetization-temoperature curve follows very well the $\text{J=}\text{1}\text{2}$ brillouin curve. The magnetism is therefore probably of lovalized character in this compound. An isomorphous sample of NpCu₂Si₂ (a = 3.990 Å c = 9.920 Å) was shown to be ferromagnetic below (41 ± 2) K, with the Np moment [1.5 ± 0.2)_μuB] aligned along the c axis.     

强耦合磁失措自旋冰系统Dy2Ti2O7单晶生长和基本磁性质测量

利用红外光源浮区法生长出大尺寸、高质量的磁失措自旋冰化合物Dy₂Ti₂O₇单晶体.X射线衍射实验证实晶体具有面心立方结构，空间群为Fd3m，晶胞参数a＝1.0112(2) nm，［111］和［400］方向X射线衍射摇摆曲线半高宽分别仅为0.07°和0.05°.直流磁化率与温度关系测量给出晶体的Van Vleck顺磁因子为2.46×10^-5 m³/mol，有效磁矩μ_eff＝10.24(4)μ_B，Cure-Weiss温度Θ_CW＝1.1 K，揭示Dy₂Ti₂O₇具有弱的铁磁性.对磁性起源的综合分析表明，该自旋冰晶体磁性质主要来源于磁偶极相互作用，且相关最近邻长程偶极相互作用能量标度D_nn＝3.00 K. 关键词： 2Ti₂O₇')" href="#">Dy₂Ti₂O₇ 浮区法晶体生长 关联电子系统 自旋冰     

含铋层状结构铁电体PbBi4Ti4O15和SrBi4Ti4O15的X射线衍射数据的测定

用衍射仪和Guinier聚焦相机收集了含秘层状结构铁电体PbBi₄Ti₄O₁₅SrBi₄Ti₄O₁₅的X射线粉末衍射图谱(Cu K_a),给出了d值大1.13?的88和76条衍射线的衍射数据和指标。它们都属正交晶系,空间群Bb2₁m(C_2v¹²),点阵常数和X射线理论密度为PbBi₄Ti₄O₁₅α=5.431?,b=5.459?,c=41.36?; z=4;D_x=7.986g/cm³.SrBi₄Ti₄O₁₅:α=5.428?,b=5.438?,c=40.94?;Z=4;D_x=7.447g/cm³.