The electronic and magnetic properties with intrinsic defects in ZnO nanosheets: First-principles prediction

Using full-potential linearized augmented plane wave (FLAPW) method, we investigated the effects of intrinsic vacancies on electronic and magnetic properties in graphene-like ZnO nanosheets. The results show that the oxygen vacancy (V_O) has no influence on magnetism in ZnO nanosheet, whereas the Zn vacancy (V_Zn) lead to spin polarization of the nanostructures with a total magnetic moment of 2.0μ_B due to O-2p and Zn-3d hybridization. When the distance of two V_Zn defects increases to 6.499 Å, the system shows an intriguing half-metallic character with 100% spin-polarized carriers due to O(2p)–Zn(3d)–O(2p) coupling chain between two V_Zn defects.     

晶粒棱长、尺寸与拓扑学特征之间关系的Monte Carlo仿真研究

采用Potts模型Monte Carlo方法研究了晶粒棱长、尺寸与拓扑学特征之间的统计关系.结果表明,晶粒棱长与晶粒面数之间呈线性统计关系,并且平均N面体晶粒模型和Poisson-Voronoi组织均支持该结论.不同时刻的晶粒长大仿真数据表明,在准稳态晶粒长大阶段晶粒棱长的分布具有自相似性.个体晶粒的平均棱长随晶粒面数（或晶粒尺寸）的增加而逐渐增大,这说明一些理论模型中采用的“不同面数的晶粒平均棱长均相等”的假设具有局限性.仿真数据和纯铁实验数据均表明,晶粒尺寸与晶粒面数之间的统计关系表现为一条单调递增的凸曲线. 关键词： 晶粒棱长 晶粒尺寸 拓扑学 Monte Carlo仿真     

近红外光谱小波分析在土壤参数预测中的应用

从田间采集了150个田间土壤样本,在分析了所有样本的土壤参数统计特征之后,对原始近红外光谱数据进行了聚类分析,分别得到了50个土壤全氮和50个土壤有机质的等价样本及其对应光谱。对样本光谱曲线进行8层Biorthogonal小波包分解,分解得到的最低低频[80]结点对应着土壤水分以及土壤质地的光谱变化趋势,最高高频[8 255]结点对应着土壤粒度、光谱仪精度等引起的高频震荡。对以上两个结点进行重构并从样本光谱曲线中剔除以上影响成分,得到了对应的土壤参数特征光谱。基于特征光谱建立了土壤参数偏最小二乘回归模型：全氮偏最小二乘预测模型的预测系数r_c达到了0.960,验证系数r_v达到了0.920;有机质偏最小二乘预测模型的预测系数r_c达到0.922,验证系数r_v达到0.883。模型精度明显提高,满足实际生产的需要。     

金属有机物化学气相沉积法生长Ga2（1-x）In2xO3薄膜的结构及光电性能研究

采用金属有机物化学气相沉积（MOCVD）法在蓝宝石（0001）衬底上制备出了Ga_2（1-x）In_2xO₃（x=01—09）薄膜,研究了薄膜的结构、电学和光学特性以及退火处理对薄膜性质的影响.测量结果表明：当In组分x=02时,样品为单斜β-Ga₂O₃结构;x=05的样品,薄膜呈现非晶结构,退火处理后薄膜结构得到明显的改善 关键词： 金属有机物化学气相沉积 2（1-x）In_2xO₃薄膜')" href="#">Ga_2（1-x）In_2xO₃薄膜 蓝宝石衬底 退火     

ERROR ESTIMATION FOR NUMERICAL METHODS USING THE ULTRA WEAK VARIATIONAL FORMULATION IN MODEL OF NEAR FIELD SCATTERING PROBLEM

In this paper, we investigate the use of ultra weak variational formulation to solve a wave scattering problem in near field optics. In order to capture the sub-scale features of waves, we utilize evanescent wave functions together with plane wave functions to approximate the local properties of the field. We analyze the global convergence and give an error estimation of the method. Numerical examples are also presented to demonstrate the effectiveness of the strategy.     

完全变换法在无网格伽辽金方法中的应用

由于移动最小二乘形函数一般不具有常规有限元或边界元形函数所具有的插值特征，本质边界条件的处理成为无网格伽辽金法实施中的一个难点。本文通过建立节点位移和广义位移之间的关系对移动最小二乘形函数进行修正，给出了修正的移动最小二乘形函数；以二维问题为例，对完全交换法在无网格伽辽金方法中的应用进行了研究，实现了本质边界条件在节点处的精确施加。数值计算结果表明该方法不仅简单合理，而且具有较高的精度、收敛性和稳定性。     

Optical properties of cadmium sulfide nanocrystal film prepared by electrochemical synthesis at liquid-liquid interface

Dendritic nanocrystalline CdS film was deposited at liquid-liquid interface of surfactants and an electrolyte containing 4 mmol L⁻¹ cadmium chloride (CdCl₂) and 16 mmol L⁻¹ thioacetamide (CH₃CSNH₂) with an initial pH value of 5 at 15 °C by electrochemical synthesis. The nanofilm was characterized by transmission electron microscopy (TEM), field emission scanning electron microscope (FE-SEM), atomic force microscopy (AFM), ultraviolet visible (UV-vis) absorption spectroscopy and fluorescence spectroscopy. The surface morphology and particle size of the nanofilm were investigated by AFM, SEM and TEM, and the crystalline size was 30-50 nm. The thickness of the nanofilm calculated by optical absorption spectrum was 80 nm. The microstructure and composition of the nanofilm was investigated by X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS), showing its polycrystalline structure consisting of CdS and Cd. Optical properties of the nanofilm were investigated systematically by UV-vis absorption and fluorescence spectroscopy. A λ_onset blue shift compared with bulk CdS was observed in the absorption spectra. Fluorescence spectra of the nanofilm indicated that the CdS nanofilm emitted blue and green light. The nanocomposites film electrode will bring about anodic photocurrent during illumination, showing that the transfer of cavities produces photocurrent.     

The design and artificial realization of a controller of pulse coupling feedback

In this paper a controller of pulse coupling feedback (PCF) is designed to control chaotic systems. Control principles and the technique to select the feedback coefficients are introduced. This controller is theoretically studied with a three dimensional (3D) chaotic system. The artificial simulation results show that the chaotic system can be stabilized to different periodic orbits by using the PCF method, and the number of the periodic orbits are 2ⁿ× 3^mp (n and m are integers). Therefore, this control method is effective and practical.     

强外加电场与大调制度下光折变动力学光栅形成研究

强外加电场与大调制度在光折变效应的研究中已经得到了广泛应用。采用PDECOL算法,严格求解光折变带输运方程,得到外加电场时不同调制度下光折变晶体中随时间变化的空间电荷场、载流子浓度,并讨论了外加电场对它们的影响。通过将物质方程与耦合波方程联立数值求解,可得到光折变光栅形成过程中两波耦合增益系数以及光束条纹相位的变化。模拟结果表明,在强外加电场作用下,两束记录光之间的光强与相位耦合都得到了增强,而原有的解析式忽视了强外加电场与大调制度对空间电荷场相位耦合的影响,此时不再适用。同时发现折射率光栅与记录光束条纹均发生弯曲,并不再保持平行。     

双中心全息记录的矢量分析与记录方向优化

对描述双掺杂晶体非挥发性全息记录动力学过程的Kukhtarev方程进行了矢量分析,分析中考虑了体光生伏特效应和外加电场的作用。在小信号近似的基础上给出了双中心全息记录中记录与固定阶段空间电荷场的矢量解析解。在综合考虑空间电荷场的各向异性以及晶体有效电光系数的各向异性后,给出了双中心全息记录的优化记录方向。结果表明,对(Fe,Mn)∶LiNbO3晶体633nm寻常光记录,优化记录方向主要由有效电光系数决定,光栅波矢与光轴夹角为22°,方位角为30°;对(Fe,Mn)∶LiNbO3晶体633nm非寻常光记录,优化记录方向主要由固定空间电荷场决定,光栅波矢与光轴夹角为44°,方位角为90°。