Ab initio study of [001] GaN nanowires

We present the results of a study of structural, electronic, and optical properties of the unpassivated and H-passivated GaN nanowires having diameters in the range of 3.29 to 18.33 Å grown along [001] direction by employing the first-principles pseudopotential method within density functional theory in the local density approximation. Two types of nanowires having hexagonal and triangular cross-sections have been investigated. The binding energy increases with the diameter of the nanowire because of a decrease in the relative number of the unsaturated surface bonds. The binding energies of the triangular cross-sectional nanowires are somewhat smaller than those of the hexagonal cross-sectional nanowires in accordance with the Wulff’s rule except the smallest diameter triangular cross-sectional nanowire, where the binding energy is comparable with the corresponding hexagonal cross-sectional nanowires. The band gap varies rapidly with the diameter of the nanowire in the case of the smaller diameter nanowires, and quite slowly for the larger diameter nanowires. After atomic relaxation, appreciable distortion occurs in the nanowires, where the chains of Ga- and N-atoms are curved in different directions. These distortions are reduced with the diameters of the nanowires. The optical absorption in the GaN nanowires is quite strong in the ultra-violet region but an appreciable absorption is also present in the visible region for the larger diameter nanowires. The present results indicate the possibility of engineering the properties of nanowires by manipulating their diameter and surface structure. The presently predicted smaller diameter GaN nanowire possessing the triangular cross-section should be observable in the experiments.     

Magnetic pole pinning at rectangular defects on MnAs/GaAs(0 0 1)

Strong magnetic poles at characteristic rectangular defects have been observed using a magnetic force microscope on a MnAs(  1 0 0) thin film with the thickness of 30 nm. The MnAs thin film was epitaxially grown on a GaAs(0 0 1) substrate. The magnetic poles were in one-arranging direction, being independent of the magnetization direction of the film. The poles were pinned at the edges of the rectangular defects until just below the Curie temperature, and formed a stable magnetic-field loop on the MnAs surface. The stability of the magnetic pole pinning shows the distinctive feature of the magnetic domain structure on the surface with a strong anisotropy, which was built in the heterostructure of MnAs and GaAs.     

有限口径非周期亚波长衍射聚焦偏转器的严格矢量优化

有限口径非周期亚波长衍射光学器件的亚波长结构特性使得传统标量衍射理论失效,必须借助严格电磁理论进行器件的设计。提出一种循环平面波谱算法(IterativePlaneWaveSpectrumAlgorithm,IPWSA)作为器件优化算法,利用二维时域有限差分方法作为严格电磁计算模式,根据Farn方法对器件面型进行亚波长处理,设计出有限口径非周期具有亚波长结构的衍射聚焦偏转器件,偏转角为24.8°,该器件可与激光器集成构成微型集成光学系统,也可以用在红外量子阱系统中。详细分析了算法原理,设计实例验证了算法的优化效果。     

(AlB2)m (m=1~6) 团簇的几何结构和电子性质

采用密度泛函理论(DFT)中的B3LYP方法得到了(AlB2)m团簇的平衡几何结构. 计算并分析了基态掺杂团簇的平均结合能、电离势、能隙和前线分子轨道. 结果表明：掺杂团簇(AlB2)m (m=1~6)整体上具有较高化学活性,(AlB2)5团簇具有金属特征. Al原子总是向团簇外围扩散并且以配位数较少的方式与主团簇结合,团簇表现出以AlB2分子为基元生长的迹象. B-Al键长大于B-B键长. 电荷总是从Al原子转移到B原子. (AlB2)m团簇中B原子的2p轨道在成键中起主要作用,并使(AlB2)m团簇趋于形成离域π键.     

Quantization of Alternative Hamiltonians

We investigate quantum mechanical implications of canonically inequivalent Hamilton formulations of the Newtonian dynamics. Generated alternative quantizations, being noncanonical, are consistent with the same equations of motion, i.e., they satisfy E.Wigner's principle of quantization. As illustration we consider a noncanonical one-dimensional harmonic oscillator.     

Singular reduction of implicit Hamiltonian systems

This paper develops the theory of singular reduction for implicit Hamiltonian systems admitting a symmetry Lie group. The reduction is performed at a singular value of the momentum map. This leads to a singular reduced topological space which is not a smooth manifold. A topological Dirac structure on this space is defined in terms of a generalized Poisson bracket and a vector space of derivations, both being defined on a set of smooth functions. A corresponding Hamiltonian formalism is described. It is shown that solutions of the original system descend to solutions of the reduced system. Finally, if the generalized Poisson bracket is nondegenerate, then the singular reduced space can be decomposed into a set of smooth manifolds called pieces. The singular reduced system restricts to a regular reduced implicit Hamiltonian system on each of these pieces. The results in this paper naturally extend the singular reduction theory as previously developed for symplectic or Poisson Hamiltonian systems.     

Rashba polarization in HgCdTe inversion layers at large depletion charges

The Rashba effect in metal–insulator–semiconductor (MIS) structures based on zero-gap HgCdTe is investigated experimentally and theoretically over a wide doping range N_A–N_D=3×10¹⁵–3×10¹⁸ cm⁻³. Increase of doping enlarges the magnitude of the effect at the same 2D concentration and strengthens a gate-voltage dependence of the Rashba splitting. The results demonstrate values of Rashba polarization as high as P_R0.5 and a capability to control the Rashba effect strength at constant electron concentration.     

含铅空位的PbWO4晶体光学性质及其偏振特性的研究

利用完全势缀加平面波局域密度泛函近似，计算了含铅空位的PbWO₄（PWO）晶 体的电 子结构，模拟计算了复数折射率、介电函数及吸收光谱的偏振特性. 比较含铅空位的PWO晶 体与完整的PWO晶体的吸收光谱及其偏振特性，得到与铅空位相关的吸收光谱及其偏振特性 ，计算结果与实验结果基本相符. 计算得到的含铅空位的PWO晶体的光学偏振特性反映了PWO 晶体的结构对称性. 计算结果表明PWO晶体中350，420，550和680 nm的吸收带的出现与PWO 晶体中铅空位的存在直接相关. 关键词： 4晶体')" href="#">PbWO₄晶体 电子结构 光学性质 铅空位     

Excitation of surface plasma waves over corrugated slow-wave structure

A microwave propagating along vacuum—dielectric—plasma interface excites surface plasma wave (SPW). A periodic slow-wave structure placed over dielectric slows down the SPW. The phase velocity of slow SPW is sensitive to height, periodicity, number of periods, thickness and the separation between dielectric and slow-wave structure. These slow SPW can couple the microwave energy to the plasma and can sustain the discharge. The efficiency of the power coupling is few per cent and is sensitive to separation between dielectric and slow-wave structure.