Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate exchange-correlation functionals. We have performed ab initio density functional theory and density functional perturbation theory calculations to investigate the thermal properties of bulk Cu, using both the local density approximation (LDA) and the generalized gradient approximation (GGA). Thermal effects are treated within the quasiharmonic approximation. We find that the LDA and GGA errors for anharmonic quantities are an order of magnitude smaller than for harmonic quantities; we argue that this might be a general feature. We also obtain much closer agreement with experiment than earlier, more approximate calculations.     

Electronic properties of magnetically doped nanotubes

Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube is usually antiferromagnetic (except for Cr).     

卷积码的线性系统

介绍了卷积码的线性离散时不变系统模型。从建立卷积码的状态变量方程出发,研究了卷积码的代数结构,并详细论述了基于状态变量方程描述的迭代译码算法。     

基于扩展分形和CFAR特征融合的SAR图像目标识别

研究了多信息融合技术在SAR图像目标识别中的应用。将扩展分形特征(Extended Fractal)与双参数恒虚警特征(Double Parameter CFAR)形成的多信息进行融合处理。运用Dempster-Shafer证据理论，在决策层对SAR图像中的像素进行识别分类。实验结果表明通过融合对像素分类的准确性明显好于单特征的检测结果，减少了虚警概率，提高了系统的识别能力。     

End‐Capping as a Method for Improving Carrier Injection in Electrophosphorescent Light‐Emitting Diodes

The electronic properties, carrier injection, and transport into poly(9,9‐dioctylfluorene) (PFO), PFO end‐capped with hole‐transporting moieties (HTM), PFO–HTM, and PFO end‐capped with electron‐transporting moieties (ETM), PFO–ETM, were investigated. The data demonstrate that charge injection and transport can be tuned by end‐capping with HTM and ETM, without significantly altering the electronic properties of the conjugated backbone. End‐capping with ETM resulted in more closely balanced charge injection and transport. Single‐layer electrophosphorescent light‐emitting diodes (LEDs), fabricated from PFO, PFO–HTM and PFO–ETM as hosts and tris[2,5‐bis‐2′‐(9′,9′‐dihexylfluorene)pyridine‐κ²NC_3′]iridium(III ), Ir(HFP)₃ as the guest, emitted red light with brightnesses of 2040 cd m^–2, 1940 cd m^–2 and 2490 cd m^–2 at 290 mA cm^–2 (16 V) and with luminance efficiencies of 1.4 cd A^–1, 1.4 cd A^–1 and 1.8 cd A^–1 at 4.5 mA cm^–2 for PFO, PFO–HTM, and PFO–ETM, respectively.     

Enhanced thermal stability of a sputtered titanium-nitride film as a diffusion barrier for capacitor-bottom electrodes

The effect of a thin RuO_x layer formed on the Ru/TiN/doped poly-Si/Si stack structure was compared with that on the RuO_x/TiN/doped poly-Si/Si stack structure over the post-deposition annealing temperature ranges of 450–600°C. The Ru/TiN/poly-Si/Si contact system exhibited linear behavior at forward bias with a small increase in the total resistance up to 600°C. The RuO_x/TiN/poly-Si/Si contact system exhibited nonlinear characteristics under forward bias at 450°C, which is attributed to no formation of a thin RuO_x layer at the RuO_x surface and porous-amorphous microstructure. In the former case, the addition of oxygen at the surface layer of the Ru film by pre-annealing leads to the formation of a thin RuO_x layer and chemically strong Ru-O bonds. This results from the retardation of oxygen diffusion caused by the discontinuity of diffusion paths. In particular, the RuO_x layer in a nonstoichiometric state is changed to the RuO₂-crystalline phase in a stoichiometric state after post-deposition annealing; this phase can act as an oxygen-capture layer. Therefore, it appears that the electrical properties of the Ru/TiN/poly-Si/Si contact system are better than those of the RuO_x/TiN/poly-Si/Si contact system.     

GaN and AlGaN high-voltage rectifiers grown by metal-organic chemical-vapor deposition

In this paper, we report the study of the electrical characteristics of GaN and AlGaN vertical p-i-n junctions and Schottky rectifiers grown on both sapphire and SiC substrates by metal-organic chemical-vapor deposition. For GaN p-i-n rectifiers grown on SiC with a relatively thin “i” region of 2 μm, a breakdown voltage over 400 V, and forward voltage as low as 4.5 V at 100 A/cm² are exhibited for a 60-μm-diameter device. A GaN Schottky diode with a 2-μm-thick undoped layer exhibits a blocking voltage in excess of ∼230 V at a reverse-leakage current density below 1 mA/cm², and a forward-voltage drop of 3.5 V at a current density of 100 A/cm². It has been found that with the same device structure and process approach, the leakage current of a device grown on a SiC substrate is much lower than a device grown on a sapphire substrate. The use of Mg ion implantation for p-guard rings as planar-edge terminations in mesageometry GaN Schottky rectifiers has also been studied.     

Evaluating the impact of CASE: an empirical comparison of retrospective and cross-sectional survey approaches

The purpose of this paper is to evaluate two methods of assessing the productivity and quality impact of Computer Aided Software Engineering (CASE) and Fourth Generation Language (4GL) technologies: (1) by the retrospective method; and (2) the cross-sectional method. Both methods involve the use of questionnaire surveys. Developers' perceptions depend on the context in which they are expressed and this includes expectations about the effectiveness of a given software product. Consequently, it is generally not reliable to base inferences about the relative merits of CASE and 4GLs on a cross-sectional comparison of two separate samples of users. The retrospective method that requires each respondent to directly compare different products is shown to be more reliable. However, there may be scope to employ cross-sectional comparisons of the findings from different samples where both sets of respondents use the same reference point for their judgements, and where numerical rather than verbal rating scales are used to measure perceptions.     

高氧化态（Ⅱ─Ⅳ）三核金属簇合物构型的人工神经网络判别方法

本文运用一典型的人工神经网络模型─“反向传播”模型，对高氧化态（Ⅱ─Ⅳ）三核金属簇合物的构型分布进行了分析，得到了较好的分类、预报结果为化合物结构分析提供了新的工具。