第一性原理计算MgB2薄膜拉伸对超导电性的影响

应用全势线性响应线性糕模轨道方法计算MgB₂的电子能带结构、声子谱及电声子耦合常数,并讨论MgB₂的超导电性.通过比较MgB₂薄膜双轴拉伸前后超导电性的变化可以看出，随着a轴晶格常数增大和c轴晶格常数减小,声子谱中硼的E_2g声子频率显著下降，使得电声子耦合强度λ和声子对数平均频率ω_ln增强,提高了MgB₂薄 关键词： 超导电性 能带结构 声子频率 电声子耦合     

掺杂聚乙炔中的孤子振动定域模

在SSH模型基础上,本文研究了掺杂聚乙炔链中杂质势对孤子振动模的束缚影响。不同边界条件下的数值计算发现Goldstone模将受到杂质钉扎并出现两个新的定域模g₁′和g₂′。另外,还得到了其它已知的定域模g₂,g₃和g₅,这些定域模随杂质势的敏感程度各有不同,在所取参数下取得了与实验基本一致的结果。 关键词：     

半导体中定域模,准定域模晶格振动的光谱研究

本文讨论了用光学方法研究杂质诱发定域化振动模的理论模型,分门别类地论述了半导体中杂质诱发的定域模、禁带模、共振模和准定域模晶格振动及非晶态半导体的晶格振动谱,给出了它们的综合结果。半导体中杂质诱发定域模已被人们广为研究,作者主要以自己的结果阐述了禁带模、共振模、准定域模和非晶态半导体振动谱研究在近年来取得的重要进展。除以较多篇幅研究各种定域化振动模的位置外,本文还从键—电荷模型出发讨论了杂质诱发振动吸收带的强度。     

半导体中定域模,准定域模晶格振动的光谱研究

本文讨论了用光学方法研究杂质诱发定域化振动模的理论模型,分门别类地论述了半导体中杂质诱发的定域模、禁带模、共振模和准定域模晶格振动及非晶态半导体的晶格振动谱,给出了它们的综合结果。半导体中杂质诱发定域模已被人们广为研究,作者主要以自己的结果阐述了禁带模、共振模、准定域模和非晶态半导体振动谱研究在近年来取得的重要进展。除以较多篇幅研究各种定域化振动模的位置外,本文还从键—电荷模型出发讨论了杂质诱发振动吸收带的强度。     

基态非简并的聚合物中的晶格振动频谱

反式聚乙炔[trans-(CH)_x]和顺式聚乙炔[cis-(CH)_x]的振动谱在弱耦合情况下,光谱声子ω₀(k=0)随电子-晶格耦合系数λ的变化关系反映出完全不同的规律。这是由于在顺式聚乙炔中存在禁闭势垒的原因,使基态呈非简并态。 关键词：     

Bi2ZnOB2O6单晶偏振拉曼光谱

本文通过分析不同几何配置下的偏振拉曼光谱对非线性光学晶体的晶格振动模式进行了研究. 首先根据因子群分析,将晶体的振动模按晶体对称群的不可约表示进行分类,其次测量了晶体在10–1600 cm^-1范围内,不同几何配置下的偏振拉曼光谱,并在此基础上指认了晶体的晶格振动模式. 300 cm^-1以下的振动峰,归结为晶体的外振动,来自[BiO₆],[ZnO₄],[BO₄]和[BO₃]原子基团的平动和转动;300cm^-1以上为晶体的内振动,主要与Bi-O,和Zn-O键振动有关. 晶体拉曼光谱中最高振动频率达到1407 cm^-1,被指认为[BO₃]三角形中B-O键的伸缩振动,体现了[BO₃]基团中高的电子非局域化程度. 关键词： 2ZnOB₂O₆单晶')" href="#">Bi₂ZnOB₂O₆单晶 偏振拉曼光谱 振动模式     

强耦合一维电子-晶格体系中孤子激活能

计算了在不同电子-晶格耦合强度λ下,一维电子-晶格体系中孤子激活能ε₁(λ)及电子激发到禁带中央分立能级所需能量△(λ)。得到孤子激活能随λ增大而增大;但对不同λ,孤子激活能总是小于产生一个电子或空穴所需能量。 关键词：     

一维共聚物链的色散关系研究

研究了一维共聚物链的晶格振动，得到了不同均聚物构型的色散关系，并分析了其振动模的结构特点.调整界面耦合，得到了界面模，其频率位于声频与光频或光频之间的带隙中.从晶格振动的角度分析了共聚物的量子阱或超晶格特征. 关键词： 共聚物 界面耦合 晶格振动     

孤子振动模的定域性

对于聚乙炔中孤子的五个定域振动模,本文研究了它们的位形随链长的变化而演变的情况,从而可确定其定域性。本文同时考察了开链和闭环两种情况。对于闭链,五个定域模定域于孤子附近,其形状与链长无关。对于开链,定域模g₁,g₂,g₃和g₅的位形不随链长而改变,因而是完全定域的,但是g₄的两翼随链长增加而变宽,定域性不完全。 关键词：     

基于钽酸锂晶体的太赫兹波参量振荡器运转特性的研究

基于晶格振动模受激电磁耦子散射过程的基本原理,对由LiTaO₃（LT）晶体组成的太赫兹波参量振荡器（TPO）的输出调谐特性、增益和吸收损耗特性,以及基于硅棱镜阵列耦合装置的THz波输出特性等方面进行了详细的理论研究和分析.研究结果表明,基于LiTaO₃晶体A₁对称性晶格振动的特点以及自身优异的非线性光学特性,通过利用短波长抽运光、适当提高抽运能量以及缩短TPO谐振腔腔长等方法,完全可以实现LT-TPO的高性能运转,证明了LiTaO₃晶体是一种性能优良的TPO工作介质.理论计算结果及方法为以后的LT-TPO实验工作提供了详实的理论依据和实验指导. 关键词： 非线性光学 THz辐射 3晶体')" href="#">LiTaO₃晶体 电磁耦子     

Infrared and Raman study of the optical phonons in Bi4Ge3O12 single crystal

Infrared reflection and polarized Raman scattering spectra of cubic Td⁶ Bi₄Ge₃O₁₂ single crystals were recorded, allowing the classification of the observed phonon modes into the different allowed symmetry. There is a good agreement with group theoretical predictions, since 25 phonon modes are localized, among the expected 27 ones. An assignment in terms of the GeO₄ “tetrahedra” vibrations is tentatively given and discussed.     

两耦合半无限超晶格中的局域界面声子-极化激元

采用转移矩阵方法，研究了含结构缺陷层的两耦合半无限超晶格(GaAs/AlAs)中的局域界面声子-极化激元模性质. 研究发现，含不同介电特性的缺陷超晶格结构中的局域界面声子-极化激元模在剩余射线区［ω_TO, ω_LO］的分布情况与数量存在不同，而且反对称模表现出不同的特征. 文中着重研究了缺陷层介电常数与角频率无关的缺陷超晶格，发现该结构中的局域界面声子-极化激元模对组分层的排列顺序与厚度、缺陷层的厚度以及横向波数有着不同程度的依赖.     

THE 2D LOCALIZED MODES OF BIPOLARON IN cis-POLYACETYLENE

The localized vibrational modes around a bipolaron in cis-(CH)_x are studied by using a two-dimensional extension of the SSH model that includes the bond-bending term. A number of additional modes have been found, compared with the results based on the standard SSH model The amplitudes of the two directions (x and y direction) are comparable for most of the modes as in the trans-(CH)_x case. The number of localized modes and their frequencies depend not only on the coupling constant, but also on the bond-bending term and the parameter t₁ in removing the degeneracy of the ground state.     

Low temperature specific heat and thermal conductivity of bulk metallic glass (Cu50Zr50)94Al6

The low temperature specific heat and thermal conductivity of (Cu₅₀Zr₅₀)₉₄Al₆ bulk metallic glass have been studied experimentally. A low temperature anomaly in the specific heat is observed in this alloy. It is also found that in addition to Debye oscillators, the localized vibration modes whose vibration density of state has a Gaussian distribution should be considered to explain the low temperature phonon specific heat anomaly. The phonon thermal conductivity dependence on temperature for the sample does not show apparent plateau characteristics as other glass materials do; however, the influence of the resonant scattering from the localized modes on the lattice thermal conductivity is prominent in the bulk metallic glass at low temperatures.     

三元合金缺陷层对有限超晶格中局域界面光学声子模的影响

在宏观介电连续近似下，采用转移距阵方法，研究了三元合金缺陷层对有限超晶格中局域界面光学声子模的影响.在这种有限超晶格结构中，可以清楚地看到所有界面模的演化轨迹.结果表明：存在两类局域模，它们的宏观静电势波函数分别局域在缺陷层和表面层附近，且这些模随着超晶格组分层和缺陷层的相对厚度和介电常数的改变，其局域位置和特性发生显著变化.此外，发现虽然能隙中局域模的数目不守恒，但所有界面模的总数守恒.     

Localised vibrations due to substitutional impurities in calcium fluoride

The localized modes in CaF₂ due to the introduction of substitutional impurities have been investigated using the greens functions method. The weakening of the nearest neighbour interaction in all the alkaline earth fluorides, is estimated from the infrared absorption spectra on localized modes in these crystals. The splitting of the localized modes in CaF₂, due to the presence of additional Sr²⁺ or Ba²⁺ impurities is estimated and satisfactory agreement exists between theory and experiment, within the limits of the simplifications in our calculations.     

立方铁磁体中的自旋波局域模

本文计算了简单立方铁磁体中由于磁性杂质的存在而形成的局域自旋波。其空间对称有s型模、p型模和d_r型模三种。求出了各类局域模的波函数和自旋偏离的相角分布,其相应的能级与参量J′S′/JS的关系均由曲线表出。其次分析了在体心立方和面心立方铁磁体中可能出现的局域模的对称类型。我们指出,s型局域自旋波是最有可能实际观测到的。作为观测局域自旋波的样品的铁磁体,其居里点应随渗杂浓度的增加而上升。按照这一判据,我们举出一些可以试用的实验样品。最后,通过总自旋量子数的分析,一般地断定了辐射场不可能激 关键词：     

Phonon-plasmon interaction in tunneling GaAs/AlAs superlattices

The phonon-plasmon interaction in tunneling GaAs _n /AlAs _m superlattices (m=5and 6≥n≥0.6 monolayers) was studied by Raman scattering spectroscopy. The interaction of optical phonons localized in GaAs and AlAs layers with quasi-three-dimensional plasmons strengthens as the thickness of GaAs quantum wells decreases and the electronic states in the superlattices become delocalized due to tunneling. It is assumed that the plasmons also interact with the TO-like phonon modes localized in quantum islands or in thin ruffled layers.     

A general local-mode theory for high energy polyatomic overtone spectra and application to dichloromethane

A new model is developed to describe the overtone spectra of polyatomic molecules containing XH_n moieties. The infrared absorption is described as corresponding to excitation of localized modes of vibration rather than a set of symmetry allowed combinations of anharmonic normal modes. The possibility of assigning new bands in the more complex regions of the overtone spectra which involve combinations of both stretching and bending modes is examined and illustrated using the overtone spectrum of ammonia. The overtone spectrum of dichloromethane is recorded in the range λ = 9260 Å to λ = 5300 Å, and the CH overtone bands at 8850 Å, 7223 Å, and 6165 Å corresponding to the Δv_CH = 4, 5, and 6 overtones are identified. Specific features of these bands are discussed in detail in relation to the model. The common features and simplicity of the Δv_CH = 4 overtone bands of a series of halomethanes and ethanes are also interpreted in terms of the model.