BaZr0.5Ti0.5O3电子结构、力学和光学性质的第一性原理研究

在广义梯度近似（GGA）下,采用基于密度泛函理论的第一性原理方法对BaZr0.5Ti0.5O3的电子结构、力学性质和光学性质进行了理论计算．计算得到该晶体的晶格常数为4.145925 Å,且此材料是一种间隙的半导体材料,价带和导带都来源于Ba原子、O原子的p态和Ti原子、Zr原子的d态电子间的杂化;力学性质的计算得到：BaZrO3和BaZr0.5Ti0.5O3的晶体结构稳定,且BaZrO3晶体掺杂Ti元素后体系的硬度变大;光学计算结果表明BaZr0.5Ti0.5O3的静态介电常数为4.20,吸收主要集中在低能区,静态折射率为2.00,能量损失峰出现在11.59eV处．上述研究结果为BaZr0.5Ti0.5O3材料的设计和应用提供了理论依据．     

Symmetry-breaking in local Lyapunov exponents

Integrable dynamical systems, namely those having as many independent conserved quantities as freedoms, have all Lyapunov exponents equal to zero. Locally, the instantaneous or finite time Lyapunov exponents are nonzero, but owing to a symmetry, their global averages vanish. When the system becomes nonintegrable, this symmetry is broken. A parallel to this phenomenon occurs in mappings which derive from quasiperiodic Schr?dinger problems in 1-dimension. For values of the energy such that the eigenstate is extended, the Lyapunov exponent is zero, while if the eigenstate is localized, the Lyapunov exponent becomes negative. This occurs by a breaking of the quasiperiodic symmetry of local Lyapunov exponents, and corresponds to a breaking of a symmetry of the wavefunction in extended and critical states. Received 25 October 2001 / Received in final form 8 December 2001 Published online 2 October 2002 RID="a" ID="a"e-mail: r.ramaswamy@mail.jnu.ac.in     

Effect of various adsorbates in dephasing and population decay of the Cu(1 0 0) image potential states

A theoretical study of the electron dynamics in image potential states on Cu(1 0 0) surfaces with different types of adsorbates is presented. Scattering of the image state electron by an adsorbate induces inter-band and intra-band transitions leading respectively to the population decay and to the dephasing of the image state. We compare results obtained with low coverage (typically 1 adsorbate atom per 1000 surface atoms) Cs, Ar, and a model electronegative adsorbates. As follows from our results, Cs adsorbates lead to both appreciable dephasing and decay, while electronegative adsorbates mostly affect the dephasing rate. The effect of low coverage Ar adsorbates is small, consistent with their neutrality.     

Pd deposits on Ni(111): a theoretical study

The ASED-MO method has been used to gather electronic and energetic information on Pd deposits on Ni(111) and Pd atom inclusion in the first Ni layer since these model catalysts exhibit a striking catalytic efficiency towards butadiene hydrogenation. The electronic structure of Pd atoms is strongly altered compared with pure Pd. A Pd(4d)→Pd(5s) electronic transfer occurs in the case of the deposit when a slight similar transfer and a charge transfer from Pd to surrounding Ni takes place in the case of the inclusion. Those results are consistent with XPS experimental data. A low density of states, near the Fermi level, is also observed. The optimal geometrical situation for Pd deposits is found to be 2D-aggregates (in pseudoepitaxy or pseudomorphy with the underlying Ni surface, depending on the aggregate size). Small aggregates (part of the first Ni layer) are found to be the most stable in the case of a Pd inclusion in the Ni with a Pd---Pd distance of 2.64 Å, in agreement with available EXAFS experimental data.     

LuI3 闪烁晶体的第一性原理研究

采用基于第一性原理的赝势和平面波方法计算了新型闪烁晶体基质材料 LuI₃的结构特性和电子特性. 计算结果表明: -4.4 eV附近有一个宽度约为0.2 eV的窄带, 主要是Lu的4f态; -3.55–0 eV之间的态组成了价带, 这主要是I的5p态; 2.44–12.35 eV之间的态组成了LuI₃的导带, 这主要来源于Lu的5d态, 其中还含有少量的Lu的6s态的贡献. 在-3.46 eV处, Lu的6s态、4f态和I的5p态同时出现了尖峰, 说明相邻的Lu原子的6s态, 4f态与I原子的5p态之间的相互作用强, 出现了杂化峰. 估算出LuI₃晶体的理论光产额约为100000 ph/MeV, 主要得益于LuI₃合适的带隙和能带结构. 关键词： 3')" href="#">LuI₃ 第一性原理 电子结构     

关于电子自旋的实验验证和理论思考

本文从斯特恩──盖拉赫实验证实电子具有自旋入手,用电子“自旋──轨道耦合”直观地解释了光谱线精细结构的双重线。     

计算机辅助电子线路实验的思考与探索

本文介绍了EltctronicWorkbench软件和计算机虚拟仪器系统，采用计算机模拟仿真技术对电子线路实验加以辅助设计和探索。     

CuO在高压下的状态方程、电学性质与相变

 在活塞－圆筒式高压装置上研究了CuO在4.5 GPa内的p-V关系，给出了它的状态方程、格临爱森参数γ₀、体积模量B₀以及B₀的压力导数B₀'。在金刚石压砧装置上，采用我们建立的电阻、电容测量方法研究了CuO在22 GPa内电阻、电容与压力的关系。实验结果表明，CuO的电阻和电容在一些压力下都发生了突然的变化。这些变化可能与CuO内部的电子结构和晶界处的结构状态变化有关。     

薄膜硅的变隙问题及隙态分布

用电子束蒸发的方法制备可变光学带隙薄膜硅材料, 给出了研究结果. 介绍了一种做透过率曲线切线确定薄膜光学带隙的简易方法, 给出了制备工艺和条件, 以及各种材料的隙态分布图. 实验发现, 材料的光学带隙宽度不但与量子尺度效应有关, 而且与缺陷形成的势垒高度和宽度以及有序短程(原子串)长度有关; 给出了常规硅材料的光学带隙与原子串长度的关系. 计算表明, 随着原子串长度的加大, 势阱中的电子液面升高, 载流子受缺陷势垒的散射减弱; 在原子串长度较低的情况下, 电子液面不总是随着原子串长度升高, 而是有较大的涨落, 形成锯齿状波动.计算还发现, 在势垒宽度与原子串长度之比不变的情况下, 电子液面还与势垒高度有关. 关键词： 薄膜硅 可变光学带隙 隙态分布 电子液面涨落     

Electronic structure and optical properties of Al and Mg co-doped GaN

The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method.The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping.Al doping weakens the interaction between Ga and N,resulting in the Ga 4s states moving to a high energy region and the system band gap widening.The optical properties of the co-doped system are calculated and compared with those of undoped GaN.The dielectric function of the co-doped system is anisotropic in the low energy region.The static refractive index and reflectivity increase,and absorption coefficient decreases.This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.