Growth studies of m-GaN layers on LiAlO2 by MOCVD

This paper reports that the m-plane GaN layer is grown on (200)-plane LiAlO2 substrate by metal-organic chemical vapour deposition (MOCVD) method. Tetragonal-shaped crystallites appear at the smooth surface. Raman measurement illuminates the compressive stress in the layer which is released with increasing the layer's thickness. The high transmittance (80%), sharp band edge and excitonic absorption peak show that the GaN layer has good optical quality. The donor acceptor pair emission peak located at similar to 3.41 eV with full-width at half maximum of 120 meV and no yellow peaks in the photoluminescence spectra partially show that no Li incorporated into GaN layer from the LiAlO2 substrate.

Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Fabrication of beta-BaB2O4 layers on (001) Sr2+-doped alpha-BaB2O4 by vapor transport equilibration (VTE)

Crystalline beta-BBO layers have been successfully prepared on (0 0 1)-oriented Sr2+-doped alpha-BBO substrates using vapor transport equilibration technique. The layers were characterized by X-ray diffraction, X-ray rocking curve and transmission spectra. The present results manifest that the VTE treatment time and powder ratio are important factors on the preparation of beta-BBO layers. beta-BBO layers with a highly (0 0 l) preferred orientation were obtained according to XRD profiles. The full width at half-maximum of the rocking curve for the layer is as low as about 1000 in., which shows the high crystallinity of the layer. These results reveal the possibility of fabricating beta-BBO (0 0 1) layers on (0 0 1)-oriented Sr2+-doped alpha-BBO substrates by VTE. (C) 2006 Elsevier Ltd. All rights reserved.

基于Berreman矩阵的双折射薄膜光谱响应特性计算

采用Berreman特征矩阵方法，通过数值计算研究了双折射薄膜的反射、透射等光谱响应特性。依据电磁场理论的电场分量、磁场分量的界面连续条件，推导了光波在各向异性双轴薄膜中的Berreman转移矩阵，用以分析含有各向异性介质层的复杂薄膜系统的光学性质。这些矩阵递推关系包含了界面处的多点反射，适用于一般的各向异性的多层膜系统，包括入射媒质或基底为各向异性的情况。在文中给出了各向同性入射媒质双轴各向异性膜层一各向同性基底薄膜系统的计算结果，验证了该计算方法的可行性，以此作为进一步研究各向异性薄膜和相关光学薄膜器