质子与Be原子的碰撞电离过程研究

本文采用初态程函近似一连续扭曲波方法研究了质子和Be原子的碰撞电离过程：计算了入射离子能量从50keV／u到10000keV／u时一阶和二阶微分散射截面随电离电子能量和角度的变化规律,并对各种碰撞电离机理进行了详细讨论;计算所得总截面随入射离子能量的变化规律也与已有数据一致;另外采用FAC代码研究了Be原子的内壳层电子（1s）被电离后的俄歇过程．     

应变层半导体超晶格价带边不连续性的第一原理研究

对处于不同应变状态下的超晶格（ＧａＰ）_１（ＧａＡｓ）_１（００１），（ＩｎＰ）_n（ＩｎＡｓ）_n（００１）（ｎ＝１，３）的电子结构进行了从头自洽计算。采用冻结势方法分析了超晶格各分子层的价带顶Ｅ_v和平均键能Ｅ_m的行为，对以Ｅ_m为能量参考的应变层超晶格价带边不连续值计算方法作了较全面的第一原理的数值检验，基于这一方法，本文分别对ＩｎＰ，ＩｎＡｓ，ＧａＰ，ＧａＡ 关键词：     

类锂离子内壳激发态的能量、俄歇宽度和俄歇分支率（英文）

采用鞍点变分方法和鞍点复数转动方法并考虑相对论修正和质量极化效应,计算了类锂离子内壳激发态的能量、俄歇宽度、俄歇分支率和俄歇电子能量.进一步采用截断变分方法饱和空间波函数.计算结果与其他理论结果以及实验数据符合得很好.     

LiFePO4 晶格动力学性质的第一性原理研究

基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA+U方案,应用第一性原理计算系统研究了LiFePO₄的晶格动力学性质.我们计算并分析了玻恩有效电荷张量、布里渊区中心的声子频率和声子色散曲线.玻恩有效电荷张量显示各向异性,佐证了LiFePO₄中锂离子沿一维通道[010]方向迁移的机理.布里渊区中心点声子频率的计算值和相应的实验结果符合得比较好. 关键词： 4')" href="#">LiFePO₄ 晶格动力学 第一性原理计算     

氙4d5／2光电离及N5—O2,3O2,3^1S0俄歇级联电离的微分截面研究

从统计张量的普遍结论出发，研究了氙４ｄ５／２光电离及Ｎ５Ｏ２，３Ｏ２，３１Ｓ０俄歇电离的符合微分截面，导出了非常简洁且具有良好对称性的微分截面表达式，并以此分析了最近的相关实验与理论的结果。     

掺杂GaN/AlN超晶格第一性原理计算研究

第一性原理计算方法在解释实验现象和预测新材料结构及其性质上有着重要作用. 因此, 通过基于密度泛函理论的第一性原理的方法, 本文系统地研究了Mg和Si掺杂闪锌矿和纤锌矿两种晶体结构的GaN/AlN超晶格体系中的能量稳定性以及电学性质. 结果表明: 在势阱层(GaN 层)中, 掺杂原子在体系中的掺杂形成能不随掺杂位置的变化而发生变化, 在势垒层(AlN层)中也是类似的情况, 这表明对于掺杂原子来说, 替代势垒层(或势阱层)中的任意阳离子都是等同的; 然而, 相比势阱层和势垒层的掺杂形成能却有很大的不同, 并且势阱层的掺杂形成能远低于势垒层的掺杂形成能, 即掺杂元素(Mg_Ga, Mg_Al, Si_Ga和Si_Al)在势阱区域的形成能更低, 这表明杂质原子更易掺杂于结构的势阱层中. 此外, 闪锌矿更低的形成能表明: 闪锌矿结构的超晶格体系比纤锌矿结构的超晶格体系更易于实现掺杂; 其中, 闪锌矿结构中, 负的形成能表明: 当Mg原子掺入闪锌矿结构的势阱层中会自发引起缺陷. 由此, 制备以闪锌矿结构超晶格体系为基底的p型半导体超晶格比制备n型半导体超晶格需要的能量更低并且更为容易制备. 对于纤锌矿体系来说, 制备p型和n型半导体的难易程度基本相同. 电子态密度对掺杂体系的稳定性和电学性质进一步分析发现, 掺杂均使得体系的带隙减小, 掺杂前后仍然为第一类半导体. 综上所述, 本文内容为当前实验中关于纤锌矿结构难以实现p型掺杂问题提供了一种新的技术思路, 即可通过调控相结构实现其p型掺杂.     

类铍离子内壳激发态1s2p33Po的俄歇宽度、俄歇分支率和辐射跃迁率计算

采用鞍点变分方法和鞍点复数转动方法,并考虑相对论修正和质量极化效应,计算了类铍内壳激发态1s2p33Po的俄歇宽度、俄歇电子能量和俄歇分支率.同时还对1s2p33Po态到1s22p3p3Pe态(Z=4～10)的振子强度和辐射跃迁率进行了计算.计算结果和其他理论结果和实验数据符合的很好.     

超晶格SnO2掺Cr的电子结构和光学性质的研究

基于密度泛函理论的第一性原理,采用全势线性缀加平面波方法(FPLAPW)和广义梯度近似(GGA)来处理相关能,计算了Cr掺杂SnO₂超晶格的电子态密度、能带结构、介电函数、吸收系数、反射率和折射率.研究表明由于Cr的掺入,超晶格SnO₂在费米能级附近形成了新的电子占据态,出现了不连续的杂质能带,这是由Cr-3d态和O-2p,Sn-5s态电子所形成.介电谱在0—5.5 eV之间时出现了三个新的介电峰,在高能区介电谱主峰位置发生蓝移,峰值强度减小.吸收谱、反射谱和折 关键词： 超晶格 第一性原理 态密度 电子结构     

高压下B12AS2晶体结构及晶格振动的第一性原理研究

利用基于密度泛函理论的第一性原理计算,本文研究了二十面体硼化砷(B12As2)在外部静水压强0～30 GPa范围内的晶格结构变化.计算结果表明:二中心B-B键在高压下压缩率最大,硼二十面体基团相对比较稳定,外界压力对其影响较小.利用基于密度泛函微扰理论的计算,本文给出了在0～30 GPa范围内B12As2晶体所有12个...     

Auger carrier leakage in III‐nitride quantum‐well light emitting diodes

Auger induced leakage is shown to be a contributing factor for the internal quantum efficiency (IQE) droop in III‐nitride quantum‐well light emitting diodes (LEDs). The mechanism is based on leakage current from carrier spill‐out of the well originating from energy transfer during Auger recombination. Adding this leakage reduces the Auger coefficient by 50% when compared to a standard Auger model with cubic density dependence. As reference, experimental data of a green quantum‐well LED are taken. Direct leakage due to non‐ideal carrier capture and re‐emission out of the well affects the IQE at current densities much larger than the maximum IQE point. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Electron impact single and double ionization of halogens

The binary encounter approximation has been used for calculations of electron impact single ionization cross-sections for F, Cl, Br and I and double ionization cross-sections for Br and I. Contributions of ionization from inner shells have also been included in the calculations. Hartree-Fock momentum distribution has been used for the bound electron as far as possible. The results have been found to be in satisfactory agreement with experimental observations.     

Effect of carrier spillover and Auger recombination on the efficiency droop in InGaN-based blue LEDs

We have investigated efficiency droop in InGaN-based blue LEDs by considering radiative, nonradiative, and carrier spillover processes in the context of internal quantum efficiency (IQE) vs. injection current. If relied on fitting only, both the Auger recombination and an empirical formula for carrier spillover are consistent with experiments. However, the dependence of IQE on quantum well parameters and lack of droop in optical pumping experiments support the notion that carrier spillover is the main mechanism in play.     

Al^q＋（q=0～12）的电子碰撞电离截面和速率系数

使用扭曲波玻恩交换(DWBE)近似计算Al^q (q=0～12)的电子碰撞电离截面和速率系数,其中电离截面的高能行为由Bethe系数决定。分析了计算数据随电离度的变化规律,并且与可得到的实验的和其他计算的数据进行了比较,表明结果可靠。     

Electron impact double ionization of Ba and Ba+

Electron impact double ionization cross-sections for Ba and Ba⁺ have been calculated in the binary encounter approximation. Hartree-Fock velocity distribution has been used for the first ejected electron and a hydrogenic velocity distribution for the second. For Ba⁺ the focusing effects of the target ion on the incident electron have been incorporated in the calculations. Contributions from ionization-autoionization to the ionization cross-sections, as observed in experiments, have been included in the present work. The calculated results show structures as observed in recent experiments.     

Single and double ionization of gallium by electron impact

Electron impact single and double ionization cross sections of gallium have been calculated in the binary encounter approximation using accurate expression for σ_Δ;E including exchange and interference as given by Vriens and Hartree-Fock velocity distributions for the target electrons throughout the calculations. It is concluded that the ionization of 3d shell contributes partly to single ionization and partly to double ionization. The results so obtained show reasonably good agreement with the experimental data.     

激光金等离子体的电子离子碰撞电离速率系数

电子离子碰撞电离过程在超组态碰撞辐射(SCROLL)模型中真实模拟非局域热动力学平衡(non-LTE)高Z材料Au激光等离子体M带谱5f-3d跃迁中各种复杂离子的电离态特性,诸如离子的平均电离度和电荷态分布是一个主要过程.基于准相对论扭曲波玻恩交换近似,采用组态平均的方法,从头计算了金M带类铁金离子-类锗金离子的电子离子碰撞电离速率系数,其中电离截面的高能行为由Bethe系数决定.结果表明:在"神光Ⅱ"实验装置诊断的电子温度～2keV,电子密度～6×1021cm-3范围内,这些参数有利于使用超组态碰撞辐射模型拟Au的激光等离子体M带细致谱5f-3d跃迁的平均电离度和电荷态分布.     

Alq+(q = 0~12)的电子碰撞电离截面和速率系数

使用扭曲波玻恩交换（DWBE）近似计算Alq+(q = 0~12)的电子碰撞电离截面和速率系数,其中电离截面的高能行为由Bethe系数决定。分析了计算数据随电离度的变化规律,并且与可得到的实验的和其他计算的数据进行了比较,表明结果可靠。     

Electron impact ionization of large krypton clusters

We show that the detection of ionization of very large van der Waals clusters in a pulsed jet or a beam can be realized by using a fast ion gauge. Rapid positive feedback electron impact ionization and fragmentation processes, which are initially ignited by electron impact ionization of the krypton clusters with the electron current of the ion gauge, result in the appearance of a progressional oscillation-like ion spectrum, or just of a single fast event under critical conditions. Each line in the spectrum represents a correlated explosion or avalanche ionization of the clusters. The phenomena have been analysed qualitatively along with a Rayleigh scattering experiment of the corresponding cluster jet.     

Mutual electron-ion interactions in electron impact ionization of a Ca beam

Summary We evaluate the role of electron-ion mutual interactions as a possible source of systematic errors in an experiment of electron impact ionization and excitation of an effusive Ca beam. By monitoring photons resulting from the impact excitation of a Ca resonant transition, the transmitted electron beam current by a sectored Faraday cup and total ion yields, we extract information about elementary processes responsible for ionization. We show that our diagnosis allows us to monitor the influence of the produced ionization on the elementary processes and on the density profile of the electro beam.