翠绿亚胺聚合物高压下芳环扭角和能隙的缩减

利用改进的Ginder-Epstein模型计算了翠绿亚胺聚合物在参数V4,0取值于1.8～35.8 eV的自洽变分基态,并通过芳环扭角的变化来估算聚合物压强,给出了V4,0,芳环扭角及能隙与理论压强之间的最小二乘拟合.结果表明随此参数的增大,芳环扭角和能隙都缩减而理论压强升高.当理论压强由零压增至3.0 GPa左右时,能隙先快后慢从2.0 eV减小至最小值0.87 eV.这理论与该聚合物的高压电导测试结果一致.     

过苯胺黑聚合物高压下的极化子态

在改进的Ginder-Epstein模型下, 通过变动模型参数V2,0来表示对过苯胺黑聚合物施压,计算了不同压强下的n型极化子态. 结果表明从零压增加到9.34 GPa,极化子激发能从1.53eV 减小到0.99 eV,致使极化子浓度增加了9个数量级而饱和.同时,芳环扭角晶格弛豫的动力学有效质量从148减小到小于1电子静质量。这结果与实验上观察到的随压力增大聚合物电导率增高直至饱和的现象相吻合,确认了聚合物的极化子导电机制.     

高压诱致的苯胺绿聚合物极化子猝灭

利用改进的Ginder-Epstein模型,研究了高压下苯胺绿聚合物的空穴极化子态。发现高压下极化子晶格畸变被削弱直至消失,而格点电子密度由局域分布趋于整链均摊。极化子激发能随体系受压而降低,最终导致载流子的相对浓度上升了12个数量级,聚合物由半导体转变成为金属型导体, 理论临界压强为13.76 GPa。达到此压强后,体系只存在价带顶到导带底的电子跃迁,其光吸收峰为0.5 eV,可以作为压强达到饱和值的光谱学证据。

     

翠绿亚胺碱的超快光克尔和光致吸收效应

报道了在飞秒染料激光脉冲作用下对翠绿亚胺碱（ＥＢ）的二甲基甲酰胺溶液的瞬态共振光克尔和光致吸收效应的研究．时间分辨的光克尔实验表明，翠绿亚胺碱溶液的光克尔信号仅表现一超快响应的成分，可归结为其基态和由于单光子共振吸收和双光子吸收产生的激发态的各振动能级与转动能级之间的弛豫过程．同时通过拟合计算分别给出了翠绿亚胺碱溶液的弛豫时间和三阶非线性极化率．抽运探测实验结果表明，翠绿亚胺碱分子的超快响应的光致吸收效应，主要来自于导致该分子中苯环结构π—π^*跃迁的双光子吸收的贡献． 关键词：     

MoSi2能隙的高压调制

 采用LMTO-ASA方法，对过渡金属MoSi₂在高压下的电子结构性质进行了研究，计算中考虑了除自旋-轨道耦合外的所有相对论效应。结果表明：随着压缩度增加，MoSi₂小的能隙变宽，Mo的d电子与Si的p电子杂化增强，原子间相互作用增大，晶体在高压下更加紧密结合。这一能隙随压力增大而增大的结果，与非导体在高压下金属化的特性相反。     

高聚物(PEO)n-CuBr2薄膜在流体静高压下的离子导电性

用混溶蒸发法制备出高聚物（ＰＥＯ）_n－ＣｕＢｒ₂（ｎ＝４，８，１２，１６，２４）薄膜。并详细测量它们在０．１－３５０ＭＰａ静水压范围的复阻抗谱，以及在０．１－２４００ＭＰａ静水压范围的交流电导率。结果表明：离子电导率与压力的依赖关系可分解为四段相迭加的线性关系。根据Ｘ射线衍射物相分析，它们分别归于ＰＥＯ非晶相的压力效应，ＰＥＯ结晶相的压力效应和析出新相ＣｕＢｒ₂的压力效应。最后给出克服办法——添加少量增塑剂碳酸乙烯酯可增加（ＰＥＯ）_n－ＣｕＢｒ₂薄膜的弹性，使压力下的离子电导率提高一至两个数量级。 关键词：     

高压下稀土离子的电子态

给出了稀土离子电子态在高静水压下的某些特性,包括高压下的发光光 谱及能级特性,晶体场强度的压力效应,4f电子库仑排斥及自旋轨道耦合等作用随压力 的变化等。     

过苯胺黑聚合物的双极化子态

利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态, 给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比。结果发现双极化子激发能为3.08eV, 晶格驰豫宽度涉及12格点与极化子相当;键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍。两个能隙态几乎简并,吸收谱低能峰为1.6eV。     

过苯胺黑聚合物的双极化子态

利用改进的Ginder-Epstein模型研究聚苯胺黑的双极化子态,给出其键序波幅、芳环扭角、电子能级、理论吸收谱和电荷分布,并与极化子进行对比.结果发现双极化子激发能为3.08 eV,晶格驰豫宽度涉及12格点与极化子相当;键交错驰豫深度大约为极化子的2倍,畸变中心芳环扭角高达68.35°大于极化子中心扭角的2倍.两个能隙态几乎简并,吸收谱低能峰为1.6 eV.     

高温超导体中的正常态能隙——兼评近一年来高温超导电性基础研究的新进展

简介了有关弱掺杂高温超导体正常态中的能隙或赝隙研究的情况，扼要评述了近一年来高温超导电性基础研究的一些进展，包括与高温超导相关的一些新材料和新现象     

Model for degradation of band gap photo-luminescence in GaAs

Summary Degradation of near band gap photo-luminescence emission in GaAs with time of exposure to low power, c.w. laser excitation at room temperature is quantitatively described by a model based on defect reactions that are promoted by trapping and recombination of excess carriers at nonradiative recombination sites. The proposed model accurately describes the observed degradation rate, its power and temperature dependence, as well as the absence of degradation at a surface with shallow ion implantation. Summer student from the Materials Sciences Department at Massachusetts Institute of Technology, Cambridge, Mass., USA.     

Band gap anomaly in ternary chalcopyrite semiconductors,the role of p-d hybridization

Summary The anomalous reductions in the energy band gap of the chalcopyrite semiconductors as compared to their relative binary analogs are estimated quantitatively by using a simple relation that involves quantum defect electronegativity scale and the average principal quantum number. The chemical and the structural contribution to this anomaly is discussed in details and it is shown that the relation can be easily extended to explain the variation in the band gap of some cross-substitutional alloys.

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Riassunto Le anomale riduzioni del gap di energia nei semiconduttori a struttura calcopirite rispetto ai loro analoghi binari sono stimate quantitativamente usando una semplice relazione che implica l’uso della scala delle elettronegatività e il numero quantico principale medio. Il contributo chimico e strutturale a questa anomalia è discusso ed è mostrato che la relazione può essere agevolmente estesa per spiegare la variazione del gap in alcune soluzioni solide.

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Резюме Количественно оцениваются аномальные уменьшения ширины запрещенной зоны в полупроводниках халькопирита, по сравнению с бинарными аналогами. Подробно обсуждается химичекий и структурный вклад в эту аномалию. Показывается, что предложенный подход можно легко обобщить для объяснения изменения ширины запрещенной зоны в некоторых кросс-замещенных сплавах.

     

Charge screening in valence band of solids and in the Fermi sea. Origin of weak-boson masses

Summary An attempt is made to explain the masses of Z and W^± bosons by means of a screening mechanism analogous to charge screening in metals. It considers the effect of the electroweak force on the distribution of negativekinetic-energy neutrinos, which fills the whole universe (neutrino Fermi sea). The large weak-boson masses appear to be a direct consequence of the vanishing neutrino mass.     

Influence of quantization of band states on the effective electron mass in quaternary alloys

Summary An attempt is made to study the effective electron mass in quaternary alloys, taking a In_1−x Ga _x As _y P_1−y lattice matched to InP, by using the three-band Kane model under different physical conditions,e.g. bulk specimens, magnetic quantization, cross-field configuration, quantum well, electric-field-aided quantum well, magnetic-field-aided quantum well, quantum well under cross fields, quantum well wires, electric-field-aided quantum well wires, magnetic-field-aided quantum well wires and quantum well wires under cross fields by formulating the respective expressions. We have plotted the effective Fermi level mass with various physical variables under different conditions. In the presence of a quantizing magnetic field the effective mass depends on the spin splitting of Landau levels due to the spin-orbit splitting parameter of the valence bands. Under cross-field configuration and the various quantum confined low-dimensional systems, the effective masses depend on the respective quantum numbers in addition to the Fermi energies even for parabolic models because of the inherent features of such systems. In addition, the corresponding results for relatively wide-gap materials have also been obtained from our generalized formulations under certain limiting conditions.     

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     

Al高掺杂浓度对ZnO禁带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Al原子取代Zn原子的两种Zn_1-xAl_xO超胞模型,分别对模型进行了几何结构优化、态密度分布和能带分布的计算. 结果表明: ZnO高掺杂Al的条件下, 掺杂的Al原子浓度越大,间隙带越窄, 蓝移越弱. 计算结果和实验结果相一致.     

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.     

Sizable band gap in organometallic topological insulator

Based on first principle calculation when Ceperley–Alder and Perdew–Burke–Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin–orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin–orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.     

The band gap and electrical resistivity of FeS2-pyrite at high pressures

The indirect energy gap and electrical resistivity of FeS₂-pyrite have been measured at high pressures and 300 K using optical absorption spectroscopy and electrical conductivity measurements. Absorption spectra extend to ∼28 GPa, while resistivity is determined to ∼34 GPa. The band gap of FeS₂ is indirect throughout this pressure range and decreases linearly with pressure at a rate of −1.13(9)×10⁻² eV/GPa. If this linear trend continues, FeS₂ is expected to metallize at a pressure of 80(±8) GPa. The logarithm of resistivity also linearly decreases with pressure to 14 GPa with a slope of −0.101(±0.001)/GPa. However, between 14 and 34 GPa, the logarithm of resistivity is nearly constant, with a slope of −0.011(±0.003)/GPa. The measured resistivity of pyrite may be generated predominantly by extrinsic effects.