Structural evolutions and electronic properties of Au_nGd(n=6–15) small clusters: A first principles study

Structural, electronic, and magnetic properties of Au_nGd(n = 6–15) small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simulations. The calculated binding energies indicate that after doping a Gd atom Aun Gd cluster is obviously more stable than a pure Au_(n+1) cluster.Au_6Gd with the quasiplanar structure has a largest magnetic moment of 7.421 μ_B. The Gd-4 f electrons play an important role in determining the high magnetic moments of Au_nGd clusters, but in Au_6Gd and Au_(12) Gd clusters the unignorable spin polarized effects from the Au-6 s and Au-5 d electrons further enhance their magnetism. The HOMO–LUMO(here, HOMO and LUMO stand for the highest occupied molecular orbital, and the lowest unoccupied molecular orbital, respectively)energy gaps of Au_nGd clusters are smaller than those of pure Au_(n+1) clusters, indicating that Au_nGd clusters have potential as new catalysts with enhanced reactivity.     

Neutron diffraction study on composite compound Nd2Co7

The crystallographic and the magnetic structures of the composite compound Nd₂Co₇ at 300 K are investigated by a combined refinement of X-ray diffraction data and high-resolution neutron diffraction data. The compound crystallizes into a hexagonal Ce₂Ni₇-type structure and consists of alternately stacking MgZn₂-type NdCo₂ and CaCu₅-type NdCo₅ structural blocks along the c axis. A magnetic structure model with the moments of all atoms aligning along the c axis provides a satisfactory fitting to the neutron diffraction data and coincides with the easy magnetization direction revealed by the X-ray diffraction experiments on magnetically pre-aligned fine particles. The refinement results show that the derived atomic moments of the Co atoms vary in a range of 0.7 μ_B-1.1 μ_B and the atomic moment of Nd in the NdCo₅ slab is close to the theoretical moment of a free trivalent Nd³⁺ ion, whereas the atomic moment of Nd in the NdCo₂ slab is much smaller than the theoretical value for a free Nd³⁺ ion. The remarkable difference in the atomic moment of Nd atoms between different structural slabs at room temperature is explained in terms of the magnetic characteristics of the NdCo₂ and NdCo₅ compounds and the local chemical environments of the Nd atoms in different structural slabs of the Nd₂Co₇ compound.     

First-principles studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7

The detailed theoretical studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi_2Sn_2O_7 is the p-type semiconductor with an indirect band gap of about 2.72 e V.The flat electronic bands close to the valence band maximum are mainly composed of Bi-6s and O-2p states and play a key role in determining the electrical properties of γ-Bi_2Sn_2O_7.The calculated complex dielectric function and macroscopic optical constants including refractive index,extinction coefficient,absorption coefficients,reflectivity,and electron energy-loss function show that γ-Bi_2Sn_2O_7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi_2Sn_2O_7 is mechanically stable and highly isotropic.     

R-site cation randomness effect in the A-site ordered Y0.5La0.5BaMn2O6 compound

The R/Ba-ordered and R-site mixed compound Y0.5La0.5BaMn2O6 is synthesized, in which (Y, La) and Ba are regularly arranged, while Y and La randomly occupy the R-site. Y0.5La0.5BaMn2O6 has a tetragonal unit cell with a space group of P4/mmm. A structural transition between tetragonal and orthorhombic is observed at about 325 K by X-ray powder diffraction (XRD). Thermal magnetic measurement shows the occurrence of an antiferromagnetic transition at the temperature TN～190 K. Anomalies in magnetization, resistivity and lattice parameters observed around 340 K indicate a charge/orbital order transition accompanying the structural phase transition. The R-site randomness effect is discussed to interpret the different properties of Y0.5La0.5BaMn2O6 between NdBaMn2O6 and SmBaMn2O6.     

固相晶体生长技术的发展 ——从籽晶诱导到无籽晶生长

文章综合概述了固相法晶体生长技术的发展过程与研究进展.首先,回顾了在陶瓷烧结与冶金工艺中经常出现的晶粒异常长大现象,以及由此发展起来的固相法晶体生长技术.对固相法晶体生长工艺和应用领域等进行了简要介绍,对固相法晶体生长技术的典型应用案例和发展历程进行了叙述.然后,着重介绍了一种新的固相晶体生长技术——无籽晶固相晶体生长技术.对无籽晶固相晶体生长技术在无铅铁电压电晶体—铌酸钾钠基晶体中的应用进行详细介绍,并将该方法与常规的高温熔体法和籽晶诱导固相法晶体生长技术的特点进行了比较.最后,在介绍当前关于固相法晶体生长机理讨论的基础上,针对无籽晶固相晶体生长技术,提出了一种新的综合机制模型,力图解释无籽晶固相晶体生长的机理.对无籽晶固相晶体生长技术当前存在的问题以及未来的发展,分别进行了简要的说明与展望.     

固相线下Pr1-xBa2-yCax+yCu3O7±δ体系的相关系和晶体结构

 利用X射线衍射分析和Rietveld结构精修的方法研究了固相线下Pr_1-xBa_2-yCa_x+yCu₃O_7±δ体系的相关系和晶体结构。研究表明：950 ℃、空气条件下，Pr_1-xBa_2-yCa_x+yCu₃O_7±δ（y=0）体系系列样品总是含有两相：Pr123（PrBa₂Cu₃O_7±δ）和BaCuO₂；而且，随Ca含量的增加，杂相BaCuO₂的含量也随之增加。Pr_1-xBa_2-yCa_x+yCu₃O_7±δ（x=0）体系y=0.1、0.2、0.3、0.4的样品都只含有Pr123单相；y=0.5的样品含有3相：Pr123、Ca₂CuO₃和Pr₄Ca₁₀Cu₂₄O₄₁。另外，Pr_1-xBa_2-yCa_x+yCu₃O_7±δ（x=0）系列样品（y=0.1、0.2、0.3、0.4）中Pr123相还发生了正交-四方晶系的结构转化。y=0.1和0.2的样品为正交晶系，晶胞参数分别为a=0.390 33(4)和0.389 36(1) nm，b=0.389 53(4)和0.387 73(1) nm，c=1.173 38(4) 和1.168 20(2) nm；y=0.3和0.4的样品为四方晶系，晶胞参数分别为a=b=0.387 80(0) 和0.387 67(0) nm，c=1.166 00(2) 和1.165 20(2) nm。在Pr123结构中，Ba离子可以被Pr离子代替，但不能被Ca离子所代替。Ca离子占据部分Pr离子的位置。在Pr_1-xBa_2-yCa_x+yCu₃O_7±δ（x=0）体系中Pr、Ba和Ca离子间的相互替代中，离子半径比化学性质起到了更大的作用。在950 ℃、空气条件下，Ca离子在Pr_1-xBa_2-yCa_x+yCu₃O_7±δ体系中的最大溶解量是当x=0时，y≤0.4。     

Y2O3-Eu2O3-SnO2三元系固相线下相关系及其发光性质研究

采用固态反应法及改良固态反应法合成了一系列Y₂O₃-Eu₂O₃-SnO₂体系中的试样，利用X射线粉末衍射法测定了Y₂O₃-Eu₂O₃-SnO₂三元系固相线下的相关系.结果表明，Y₂O₃-Eu₂O₃二元系 关键词： 2O₃-Eu₂O₃-SnO₂三元系')" href="#">Y₂O₃-Eu₂O₃-SnO₂三元系 烧绿石型结构 激发光谱 发射光谱     

Yb-Ba-Cu(O,F)体系超导电性、点阵常数和热学特性的研究

本文叙述了Yb-Ba-Cu(O,F)体系超导体的制备,点阵常数、单胞体积以及T_c随F加入量和O含量的变化。实验结果表明,在YbBa₂Cu₃O_7-x-δF_2x(0≤x≤1)体系中,O含量越低,T_c越高,点阵常数和单胞体积就越大。晶体结构分析结果证明点阵常数a与b的差值愈大的正交相结构,其超导性能愈好,表明一维Cu-O链结构对高T_c超导机制有重要作用。 关键词：     

Crystal structures, phase relationships, and magnetic phase transitions of RsM4 compounds （R = rare earths, M = Si, Ge）

Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds RsM4 （R = rare earths; M = Si, Ge） are reviewed briefly. First, crystal structures, phase relationships, and magnetic prop- erties of several 5：4 compounds, including Nd5 Si4-xGex, Pr5 Si4_xGex, Gds-xLaxGe4, La5 Si4, and Gd5 Sn4, are presented. In particular, the canted spin structures as well as the magnetic phase transitions in PrsSi2Ge2 and PrsGe4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gds（Si,Ge）4 are summarized. The focus is on the parent compound GdsGe4, which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pro- nounced effects of impurities, and high-field induced magnetic transitions.     

稀土富过渡族金属化合物的形成条件、晶体结构和磁性能(Ⅱ)

稀土(R)富过渡族金属(T)化合物是探索新型稀土永磁材料的主要研究对象,其磁性能与晶体结构密切相关。本文系统综述了我们近年来针对二元化合物不存在的情况下,通过第三组元M的稳定作用,合成和稳定具有CaCu5型衍生结构的化合物Rm-nT5m+2n(包括R(T,M)7,R2(T,M)17,R3(T,M)29和R(T,M)12),具有NaZn13型结构的化合物R(T,M)13,以及m层RT5和n层RT3B2组合的化合物Rm+nT5m+3nB2n等方面的主要研究结果。重点讨论了这些化合物的晶体结构、形成条件和磁性能,阐述了加入M对化合物的稳定作用机制,及M的晶体学占位对磁性能的影响。研究结果表明:M的加入不仅能够起到稳定化合物的作用,往往还可以显著改善化合物的磁性能。