纤锌矿ZnO：Cu体系空位缺陷的电磁特性理论研究

ZnO:Cu体系具有p型导电性并出现室温铁磁性,但是对于其磁性来源还颇有争议.用Cu掺杂ZnO晶体容易增加空位缺陷产生的几率,从而使ZnO:Cu体系产生磁性.因此,本文采用基于密度泛函理论的第一性原理平面波超软赝势法对ZnO:Cu及其本征空位缺陷体系进行了理论研究,分别计算分析了ZnO:Cu超晶胞中相对Cu为近邻、次近邻、远近邻位置锌空位和氧空位的出现后体系的晶格结构、形成能、能带结构、态密度以及磁矩,以便准确合理地对其电磁特性进行判定.结果表明,ZnO:Cu远近邻VZn容易形成且其费米能级附近态密度较无缺陷体系增大,导电性增强;而含VO的缺陷体系禁带远远增大且变为间接带隙半导体,其费米能级处的态密度几乎不变或微弱减小,导电性无增强.Cu近邻VZn和VO的引入会导致ZnO:Cu掺杂系统的磁性相几乎或完全消失,但较远VO的出现无法显著改变磁性,较远VZn的出现使体系磁性增强.因此,在实验过程中要实现ZnO:Cu掺杂体系的良好电磁特性,应尽量避免Cu近邻VZn和VO的出现,而有效利用远近邻锌空位缺陷.     

空位缺陷及Mg替位对纤锌矿(Ga,Mn)N电子结构和磁光性能的影响

采用自旋密度泛函理论框架下的广义梯度近似(GGA+U)平面波超软赝势方法,构建了未掺杂纤锌矿GaN超胞、三种不同有序占位Mn双掺GaN,(Mn,Mg)共掺杂GaN以及存在空位缺陷的Mn掺杂GaN超胞模型,分别对所有模型的能带结构、电子态密度、能量以及光学性质进行了计算.计算结果表明:与纯的GaN相比,Mn掺杂GaN体系的体积略有增大,掺杂体系居里温度能够达到室温以上;随着双掺杂Mn-Mn间距的增大,体系总能量和形成能升高、稳定性下降、掺杂越难;(Mn,Mg)共掺杂并不能有效增大掺杂体系磁矩,也不能达到提高掺杂体系居里温度的作用;Ga空位缺陷和N空位缺陷的存在不利于Mn掺杂GaN形成稳定的铁磁有序.此外,Mn离子的掺入在费米能级附近引入自旋极化杂质带,正是由于费米能级附近自旋极化杂质带中不同电子态间的跃迁,介电函数虚部在0.6868eV附近、光吸收谱在1.25eV附近分别出现了一个较强的新峰.     

过渡金属元素X(X=Mn,Fe,Co,Ni)掺杂对ZnO基阻变存储器性能的影响

实验表明掺杂是一种改善阻变存储器性能的有效手段,但其物理机理鲜有研究.本文采用第一性原理方法系统研究了过渡金属元素X(X=Mn,Fe,Co,Ni)掺杂对ZnO基阻变存储器中氧空位迁移势垒和形成能的影响.计算结果表明Ni掺杂可同时有效降低+1和+2价氧空位在掺杂原子附近的迁移势垒,X掺杂均减小了氧空位的形成能,特别是掺杂Ni时氧空位的形成能减小最为显著(比未掺杂时减少了64%).基于该结果制备了未掺杂和Ni掺杂ZnO阻变存储器,研究表明通过掺杂控制体系中氧空位的迁移势垒和形成能,可以有效改善器件的初始化过程、操作电压、保持性等阻变性能.研究结果有助于理解探究影响阻变的微观机制,并可为掺杂提高阻变存储器性能提供一定的理论指导.     

Mg掺杂ZnO所致的禁带宽度增大现象研究

采用第一性原理的超软赝势方法，研究了纤锌矿ZnO及不同量Mg掺杂ZnO合金的电子结构.理论计算表明，Mg的掺杂导致ZnO晶体的禁带宽度增大.研究发现，Zn 4s态决定导带底的位置，Mg的掺入导致Zn 4s态向高能端的偏移是导致禁带宽度增大的根本原因. 关键词： 密度泛函理论 赝势 Mg掺杂ZnO     

Mn高掺杂浓度对ZnO禁带宽度和吸收光谱影响的第一性原理研究

采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了未掺杂与不同浓度的Mn原子取代Zn原子的三种Zn_1-xMn_xO超胞模型, 分别对模型进行了几何结构优化、态密度分布、能带分布和吸收光谱的计算. 结果表明: 电子非自旋极化处理的条件下, Mn掺杂浓度越小, ZnO形成能越小, 掺杂越容易, 晶体结构越稳定; Mn的掺入使得ZnO体系的杂质能带和导带发生简并化, 并且导带底和价带底同时向低能方向移动, 掺杂后的导带比价带下降得少导致禁带宽度变宽, ZnO吸收光谱明显出现蓝移现象, 计算结果和实验结果相一致. 同时, 电子自旋极化处理的条件下, 体系有磁性, 吸收光谱发生红移现象. 计算结果与相关实验结果相符合.     

Sm~(3+),Sr~(2+)共掺杂对CeO_2基电解质性能影响的密度泛函理论+U计算

Sm~(3+),Sr~(2+)共掺杂CeO_2的离子电导率被证实可高达Sm~(3+)掺杂CeO_2离子电导率的近两倍,然而,共掺杂对CeO_2电导率的作用机理尚不明确.本文利用第一性原理计算的密度泛函理论+U方法,对Sm~(3+)和Sr~(2+)共掺杂的CeO_2进行了系统的研究,对比Sm~(3+)或Sr~(2+)单掺杂的CeO_2体系,计算并分析了共掺杂体系的电子态密度、能带结构、氧空位形成能以及氧空位迁移能等微观属性.计算结果表明,Sm~(3+),Sr~(2+)的共掺杂对CeO_2基电解质性能的提高具有协同效应,二者的共掺杂不仅能协同抑制CeO_2体系的电子电导率,还能在单掺杂CeO_2的基础上进一步降低氧空位形成能,Sm~(3+)的存在还有助于降低Sr~(2+)对氧空位的俘获作用,而Sr~(2+)的加入则能够在Sm~(3+)掺杂CeO_2的基础上进一步降低最低氧空位迁移能,爬坡式弹性能带方法计算表明共掺杂体系的氧空位迁移能最低可达0.314/0.295 eV,低于Sm~(3+)掺杂CeO_2的最低氧空位迁移能.研究揭示了Sm~(3+),Sr~(2+)共掺杂对CeO_2电导率的协同作用机理,对进一步研发其他高性能的共掺杂电解质材料具有重要的指导意义.     

AlSb掺Mn、Fe的电子结构和光学性质

本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对闪锌矿型AlSb的超晶胞、掺入杂质Mn和Fe超晶胞进行结构优化处理。计算了三种体系下AlSb超晶胞的电子结构、Mullkien电荷数和光学性质,详细研究了其能带结构、电子态密度、电荷布局分布和光学性质。结果表明：在Mn,Fe掺杂AlSb体系中,由于空穴密度的增加,禁带宽度减小,材料表现出半金属行为,且在可见光区电子跃迁明显增强。     

ZnS掺Ag与Zn空位缺陷的电子结构和光学性质

本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,对ZnS闪锌矿结构本体、掺入p型杂质Ag和Zn空位超晶胞进行结构优化处理. 计算了三种体系下ZnS材料的电子结构和光学性质,并从理论上给出了p型ZnS难以形成的原因. 详细分析了其平衡晶格常数、能带结构、电子态密度分布和光学性质.结果表明:在Ag掺杂与Zn空位ZnS体系中,由于缺陷能级的引入,禁带宽度有所减小,在可见光区电子跃迁明显增强. 关键词： 硫化锌 缺陷 电子结构 光学性质     

氧空位浓度对ZnO电子结构和吸收光谱影响的研究

目前,氧空位对ZnO形成杂质能级的研究结果存在相反的结论,深杂质能级和浅杂质能级两种实验结果均有文献报道,并且,在实验中高温加热的条件下,氧空位体系ZnO中导带自由电子增加的来源认识不足.为了解决此问题,本文采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了纯的与两种不同氧空位浓度ZnO超胞模型,分别对模型进行了几何结构优化、态密度分布、能带分布、布居值和差分电荷密度的计算.结果表明,氧空位浓度越大,系统能量越上升、稳定性越下降、形成能越高、氧空位越难、导带越向低能方向移动、电子跃迁宽度越减小、吸收光谱越红移.这对设计制备新型氧空位ZnO体系光学器件有一定的理论指导作用.     

Co和Mn共掺杂ZnO电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对未掺杂ZnO与Co和Mn共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO与Co和Mn共掺杂ZnO的能带结构、电子态密度和光学性质,并进行了详细的分析.计算结果表明,相对于未掺杂ZnO,Co和Mn共掺杂ZnO的禁带宽度有所减小,对紫外-可见光的吸收能力明显增强. 关键词： ZnO 第一性原理 电子结构 光学性质     

Radionuclides in deposition in the Ignalina NPP region in 2005

Results of radionuclide activity concentration measurements in deposition and ground-level air conducted at the station of the Institute of Physics situated 3.5 km from the Ignalina Nuclear Power Plant (Ignalina NPP) in 2005 are analyzed. Atmospheric depositional fluxes of ⁷Be, ⁶⁰Co and ¹³⁷Cs are estimated. Radionuclide particle deposition rates are calculated. The Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model of the global dispersion and deposition is used to explain variations in the ¹³⁷Cs activity concentration in the ground-level air in the Ignalina NPP region in 2005. An increase in the ¹³⁷Cs activity concentration of up to 17.4 μBq m⁻³ on 30 October-5 November is studied. Modelling results show that the Chernobyl NPP Unit 4 Sarcophagus and the radiocaesium resuspension from the Chernobyl NPP accident polluted regions are sources of ¹³⁷Cs to the environment of the Ignalina NPP. Results on solubility in water of aerosols — carriers of ¹³⁷Cs — are discussed.     

Scale-free phenomenon in industries in China

In this paper, we investigate the data of industries in China and find that the frequency distributions of fixed assets and fixed-assets’ investment of industries obey power laws. We show that these power-law modes can be explained by the rules of the Simon Model, rather than the existing investment theories such as the classical investment theory or acceleration principle. Moreover, the mechanism of the investment distribution may be similar to the forest-fire model of self-organizing criticality. By introducing the complex system methods, this research changes the traditional opinion of the investment and gains some meaningful understanding in the dynamics of industries and the economic cycle.     

室内声学中散射研究进展

近20年,界面散射研究在声场预测、定量测量和产品研发等方面取得了重要进展,加深了我 们对散射及其作用的认识。人们可以定量地评估、设计和优化散射产品,用更加丰富的手法进行室内 音质设计。     

Absorption in the final state in reactions and decays in the medium

The role of strong absorption of particles in intermediate and final states has been considered. The range of applicability of phenomenological models of absorption has been studied. This model is nonuniversal. Its applicability depends on the type of interaction Hamiltonian and matrix element used. We also demonstrate that the violation of the unitarity condition can produce a qualitative error in the results. The absorption (decay) in the final state does not tend to suppress the total process probability as well as the probability of the channel corresponding to absorption. This is true for the reactions, decays and nˉ conversion in the medium.     

国内CIDEP研究进展

化学诱导动态电子极化（CIDEP）是检测瞬态顺磁粒子并表征其特征的强有力的手段,对于研究光化学和光物理瞬态过程的微观机理和规律有重要意义. 本文较为详细地总结了4种常见的CIDEP机理,讨论了各种极化谱及相应的极化条件;简要介绍了国内研究小组在CIDEP理论以及在均相溶液和微复相体系中光化学过程的CIDEP研究成果.      

On phase-coherence in rescattering in multiphoton ionization and in higher-order harmonic generation

Summary  The recently discovered plateau and rings in high-order multiphoton ionization apparently have their origin in rescattering. Similarly, rescattering is involved in higher-order harmonic generation. Using a simple one-dimensional model, it is shown that the phase-coherence in this rescattering process is of considerable importance. The authors of this paper have agreed to not receive the proofs for correction. This work has been supported by the East-West Program of the Austrian Academy of Sciences and by the Austrian Ministry of Science and Transportation under project no. 45.372/2-IV/6/97. One of us (JZK) acknowledges the support of the Polish Committee of Scientific Research (grant KBN 2 P03B 007 13).     

Frequency-doubling in self-induced waveguides in lithium niobate

Efficient frequency-doubling is experimentally demonstrated in presence of beam self-trapping in congruent lithium niobate crystal. The self-trapping is induced by the generated second harmonic beam via photorefractive effect under an external applied field. The local space charge field distribution, formed by the second harmonic beam, is shown to efficiently trap both wavelengths. The dynamics of self-focusing is studied along with the power evolution of the second harmonic beam. Fast tuning of phase matching conditions in the written waveguide is realized by an externally applied voltage also used for the photorefractive confinement.     

Intermolecular interactions in acetonitrile in a liquid and in a low-temperature argon matrix

IR spectra of acetonitrile embedded in an argon matrix and in a liquid are recorded. IR spectra of specimens obtained with different concentrations of acetonitrile in argon are analyzed. The spectral region of C≡N vibrations of 2200–2300 cm⁻¹ with bands of monomers and possible associates is investigated. Overlap with the band of a hot transition on the low-frequency side is responsible for the pronounced asymmetry of the band ν(C≡N). To whom correspondence should be addressed. St. Petersburg State Institute of Precision Mechanics and Optics (Technical University), 14, Sablinskaya Str., St. Petersburg, 197101, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 5, pp. 627–631, September–October, 1999.     

集成电路微互连结构中的热迁移

高工作电流在集成电路微互连结构中产生大量焦耳热,引起局部区域的温升、形成高温度梯度,金属原子沿着温度梯度反向运动发生热迁移.热迁移是集成电路微互连失效的主要原因之一.阐述了热迁移原理、失效模式及原子迁移方程.综述和分析了在单纯温度场、电场和温度场耦合等不同载荷条件下金属引线和合金焊料的热迁移研究.归纳并提出了集成电路微互连结构热迁移研究亟待解决的问题. 关键词： 集成电路 微互连 热迁移     

Synergism in electron gas in crossed fields

An electron gas in crossed electric and magnetic fields of arbitrary strength is considered in the framework of nonequilibrium statistical mechanics. It is known that more than one independent frequency existing in a system, which are of comparable magnitude, can generate coherent synergic radiation. In the present system three independent frequencies exist: viz the synchrotron frequency due to the magnetic field, the hopping frequency due to the electric field, and the plasma frequency. It is shown that all these can combine to generate a new synergic coherent radiation. The results also show the possibility of interpreting the quantum nature of Hall conductance as due to density function alone. Besides these, the solution admits the Schubnikov-de Haas oscillation of the electrical conductivity due to change in the fields.