Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.     

Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

In-situ EXAFS study on the thermal decomposition of TiH_2

Thermal decomposition behaviors of TiH_2 powder under a flowing helium atmosphere and in a low vacuum condition have been studied using an in situ EXAFS technique.By an EXAFS analysis containing the multiple scattering paths including H atoms,the changes of the hydrogen stoichiometric ratio and the phase transformation sequence are obtained.The results demonstrate that the initial decomposition temperature is dependent on experimental conditions,which occurs,respectively,at about 300 and 400℃ in a low vacuum condition and under a flowing helium atmosphere.During the decomposition process of TiH_2 in a low vacuum condition,the sample experiences a phase change process:δ(TiH_2)→δ(TiH_x)→δ(TiH_1)+β(TiH_x)→δ(TiH_x)+β(TiH_x)+α(Ti)→β(TiH_x)+α(Ti)→α(Ti)+β(Ti).This study offers a way to detect the structural information of hydrogen.A detailed discussion about the decomposition process of TiH_2 is given in this paper.     

随机介质ZnO激光的一种整体效应模型

从实验现象出发建立了无序介质激光的一种整体散射效应物理模型，认为无序介质激光是无序介质中局域-非周期-类结构与相匹配的抽运光相互作用的结果.并以ZnO粉末激光参数为例进行数值模拟，结果与实验定性符合. 关键词： 无序增益介质 局域-非周期-类结构     

Extraction of local coordination structure in a low‐concentration uranyl system by XANES

Obtaining structural information of uranyl species at an atomic/molecular scale is a critical step to control and predict their physical and chemical properties. To obtain such information, experimental and theoretical L₃‐edge X‐ray absorption near‐edge structure (XANES) spectra of uranium were studied systematically for uranyl complexes. It was demonstrated that the bond lengths (R) in the uranyl species and relative energy positions (ΔE) of the XANES were determined as follows: ΔE₁ = 168.3/R(U—O_ax)² ? 38.5 (for the axial plane) and ΔE₂ = 428.4/R(U—O_eq)² ? 37.1 (for the equatorial plane). These formulae could be used to directly extract the distances between the uranium absorber and oxygen ligand atoms in the axial and equatorial planes of uranyl ions based on the U L₃‐edge XANES experimental data. In addition, the relative weights were estimated for each configuration derived from the water molecule and nitrate ligand based on the obtained average equatorial coordination bond lengths in a series of uranyl nitrate complexes with progressively varied nitrate concentrations. Results obtained from XANES analysis were identical to that from extended X‐ray absorption fine‐structure (EXAFS) analysis. XANES analysis is applicable to ubiquitous uranyl–ligand complexes, such as the uranyl–carbonate complex. Most importantly, the XANES research method could be extended to low‐concentration uranyl systems, as indicated by the results of the uranyl–amidoximate complex (～40 p.p.m. uranium). Quantitative XANES analysis, a reliable and straightforward method, provides a simplified approach applied to the structural chemistry of actinides.     

Local structure of amorphous tellurium studied by EXAFS

The local structure of an amorphous tellurium (a‐Te) film was investigated by extended X‐ray absorption fine‐structure analysis. The covalent bond length shortens and the Debye–Waller factor of the intra‐chain decreases in a‐Te compared with trigonal Te (t‐Te). The value of the intra‐chain coordination number is close to two, which is the value for t‐Te, and the inter‐chain interaction weakens. These results suggest that the primary chain structure remains intact, but the secondary structure is disrupted. The decrease in the inter‐chain interaction strengthens the intra‐chain interaction.     

Propagation of local excitations through strongly correlated quantum chains

The propagation of an external transverse magnetic signal acting locally on a 1d chain of spins generates a disturbance which runs through the system. This quantum effect can be interpreted as a classical travelling wave which contains a superposition of a large set of frequencies depending on the size of the chain. Its local amplitude fixes the size of the z-component of the spins at any location in the chain. The average and maximum value of the group velocity are determined and compared with the transmission velocity fixed by the Lieb-Robinson upper bound inequality.     

Three-Party Quantum State Sharing of an Arbitrary Unknown Two-Qubit State Based on Entanglement Swapping and Bell-State Measurements

We propose a scheme for sharing an arbitrary unknown two-qubit state among three parties by using a four-qubit cluster-class state and a Bell state as a quantum channel. With a quantum controlled phase gate (QCPG) operation and a local unitaryoperation, any one of the two agents has the access to reconstruct the original state if he/she collaborates with the other one, whilst individual agent obtains no information. As all quantum resource can be used to carry the useful information, the intrinsic efficiency of qubits approaches the maximal value. Moreover, the present scheme is more feasible with present-day technique.     

元素周期表中元素单晶基于局域密度理论的正电子寿命计算

在局域密度近似理论（LDA）的基础上用中性原子叠加模型和有限插分方法（SNA-FD）计算了元素周期表中各种元素单晶的正电子体寿命和单空位寿命.分析了不同结构的单晶中自由正电子的分布信息和湮没信息.元素单晶的正电子寿命计算值与文献中的实验测量值相符合,表明LDA基础上的SNA-FD方法可以作为单晶中正电子湮没理论计算的有效研究手段. 关键词： 局域密度近似理论 正电子寿命