应力作用下铁电超晶格BaTiO3/SrTiO3的结构和极化的第一性原理研究

通过第一性原理计算，研究了在不同应力作用下铁电超晶格BaTiO₃/SrTiO₃的结构以及自发极化的变化.结果显示，在应力作用下，晶格发生变形，并且沿着c轴在Ti原子和O原子之间电荷发生传输.随着应力的增加，超晶格中各类原子沿着c轴的位移都会有不同程度上的增加，造成了铁电超晶格的自发极化不断提高.此外，在该模型中，通过变化所施加的应力，可以控制超晶格的极化性质.     

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.     

三元混晶四层系统的表面和界面声子极化激元

运用改进的无规元素等位移模型和玻恩-黄近似,结合电磁场的麦克斯韦方程和边界条件,研究了真空/极性二元晶体薄膜/极性三元混晶薄膜/极性二元晶体衬底四层系统的表面和界面声子极化激元.以AlxGa1-xAs/GaAs和ZnxCd1-xSe/ZnSe为例,获得了表面和界面声子极化激元模的色散关系以及表面模和界面模的频率随混晶组分和薄膜厚度的变化关系.结果表明,三元混晶四层异质结系统中存在七支表面和界面声子极化激元模,且这七支表面模和界面模的频率随混晶组分和薄膜厚度呈非线性变化,三元混晶的"单模"和"双模"性也在色散曲线中得到了很好的体现.     

三元硅化物CaAlSi的结构和超导电性

应用线性响应的线性糕模轨道方法计算AlB₂型结构的新超导体CaAlSi的电子能带、声子谱及电子-声子耦合常数，并讨论了它们的超导电性.通过比较两种结构模型的计算结果可以看出：若CaAlSi中Al，Si原子沿c轴方向以—Al—Al—Al—(或—Si—Si—Si—) 排列，低频B_1g模式的声子频率沿A-L方向出现虚频, 使得这种结构处于不稳定状态，电子-声子耦合表现异常增大；若Al，Si原子沿c轴     

基于二维光子晶体耦合腔波导的新型慢光结构研究

对二维介质柱光子晶体耦合腔波导慢光结构进行了研究,发现随着缺陷腔之间晶格个数增多,群速度减小很快,选用7×7超胞单元时耦合腔波导结构的导模最大群速度ν_g-max只有光子晶体线缺陷波导的1/251.然后对7×7超胞单元的缺陷腔周围四个介质柱半径进行调整,发现新型结构导模的ν_g-max进一步减小,最小可达到589×10^-4c,约为未调整之前的1/5.最后通过比较发现,当改变缺陷腔上下相邻两个介质柱半径时得到的结构具有更好的慢光特性.     

光子晶体缺陷模的带宽与品质因子研究

利用光学传输矩阵法研究了结构参量对缺陷态光子晶体的缺陷模带宽和品质因子的影响.研究发现,当缺陷介质层厚度h₀的值较小时,缺陷模的带宽很小且基本保持不变;当h₀较大时,缺陷模的带宽随h₀的增加而快速增加.另外发现,缺陷模的品质因子在某个h₀处取最大值.但是总体上看,h₀较小时的品质因子要远大于h₀较大时的品质因子.此外,缺陷模的品质因子随光子晶体的周期数增加而急剧增加约4.788倍,而带宽则随周期数的增加而急剧减少约4.788倍.当周期数为13时就可以获得10⁹以上的品质因子值和小于10^-9的相对带宽值.     

IrTi合金晶格动力学的第一性原理研究

利用密度泛函理论的平面波赝势方法研究了IrTi合金的晶格动力学行为. 声子谱计算表明四方(L1₀)结构动力学不稳定,通过冷冻不稳定声子模式, 发现IrTi会发生从四方(L1₀)到正交的结构相变.进一步分析软模对应的原子振动, 得到了具有正交对称性,空间群为Cmmm,相对于四方(L1₀)相能量更低、更稳定的结构. 这种正交新相(Cmmm)弹性稳定和动力学稳定,而且其结构参数与实验上观察到的低温结构有限的晶格参数相符合,表明IrTi合金的低温相是正交结构(Cmmm). 从理论上肯定了IrTi合金立方到四方再到正交的相变机制, 解决了实验上关于相变机制和低温相结构形式的争议.     

带有电子-双声子相互作用的一维铁磁性介观环的非经典本征态和非经典本征持续电流

在一维铁磁性织构介观环的基础上, 计及电子-双声子相互作用, 介入了三项非经典效应抑制电子-单声子相互作用引起的量子涨落效应: 1) 跳步电子-单声子相干态关联效应;2) 由压缩相干态引起的声子压缩态-单声子相干态间过程关联效应;3) 声子位移-声子压缩态的表象关联效应．从结果来看, 电子-双声子相互作用明显加强了压缩效应(增大压缩参量), 而跳步电子-单声子相干态关联效应引起本征能量大幅度下降, 持续电流大幅度增加．特别是介入了声子压缩态-单声子相干态间过程关联效应后, 声子压缩参量远大于理想压缩态相应的压缩参量, 有效地抑制了Debye-Waller(D-W)效应．当声子压缩态-单声子相干态间过程关联与声子位移重整化效应结合在一起时, 声子场的压缩将更大幅度地增加, D-W效应(参量w_ph)将更大幅度地减小, w_ph << w_ph⁽⁰⁾, 从而极大幅度地抑制了电子-单声子相互作用导致的量子涨落效应. 这样一来, 非经典态本征能量E_n极大幅度地下降, E_n << E_n⁽⁰⁾, 与此同时, 本征持续电流振幅I_n 则极大幅度地增大, I_n >> I_n⁽⁰⁾.     

(InAs)1/(GaSb)1超晶格原子链的第一原理研究

利用第一原理平面波赝势法, 对(InAs)₁/(GaSb)₁超晶格原子链的原子结构、力学特性、电子能带结构、 声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)₁/(GaSb)₁超晶格相比, (InAs)₁/(GaSb)₁超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)₁/(GaSb)₁ 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 ε=0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)₁/(GaSb)₁超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.     

AlGaN/GaN量子阱中子带的Rashba自旋劈裂和子带间自旋轨道耦合作用研究

首先把本征值方程投影到导带的子空间中, 进而得到AlGaN/GaN量子阱中第一、二子带的Rashba自旋劈裂系数(α ₁, α ₂)和子带间自旋-轨道耦合系数η₁₂. 然后自恰求解薛定谔方程和泊松方程计算了不同栅压的量子阱中的α ₁, α ₂和η₁₂, 并分别讨论了量子阱阱层、左右异质结界面和垒层对它们的贡献. 结果表明可以通过栅压来调节自旋-轨道耦合系数, 子带间自旋轨道耦合系数η₁₂比Rashba自旋劈裂系数α ₁, α ₂小, 但基本在同一数量级.     

The Investigation of Plasmon-Longitudinal Optical Phonon Coupling and Surface Polariton Modes in Donor Doped GaAs-Al0.33Ga0.67As Multi Quantum Wells

Infrared Fourier transform spectroscopy has been used to investigate phonon, plasmon, surface polariton and plasma-longitudinal optical phonon coupling in highly donor doped multi quantum wells (GaAs/Al_0.33Ga_0.67As) and direct band gap n- type Al_XGa_1-XAs thin layer on GaAs substrate. Using different samples with different concentration of free carriers. The dispersion equation of coupling modes have been calculated by using the condition which the dielectric functions of samples are zero for longitudinal coupled modes and experimental papameters which have been obtained from the best fit p-polarized oblique incidence far infrared reflection spectra. In MQW samples, the free carriers confined to the well and carriers are quasi two dimensional. So, plasmon- LO phonon coupling occur in the well (GaAs). In n- type Al_XGa_1-XAs thin layer, the coupled modes consist of three branches of the high, intermediate and low frequency modes. Their frequencies depend on both concentration and alloy composition. To analyses the surface polariton modes we carry out attenuated total reflection (ATR) measurements. In order to support our assignment the magnetic field profiles and surface polariton dispersion curves have been calculated.     

Localized interface phonon polaritons in superlattice with a structural defect consisting of ternary mixed crystal

Using a transfer matrix method, we investigate the existence and characteristics of the localized interface phonon-polariton modes (IPPMs) in superlattice (SL) with a structural defect consisting of ternary mixed crystal (Al_xGa_1−xAs). The results show that the introduction of two-mode behavior of the ternary mixed crystal leads to the rich and varied localized IPPMs spectra with new features. The characteristics and positions of the localized IPPMs in the Reststrahlen region are strongly dependent on the concentration x of the ternary mixed crystal. Moreover, it is found that the localized IPPMs are sensitive to the thicknesses of the defect and constituent layers as well as to the transverse wavenumber q_∥.     

Multiple modes of surface plasmonic polaritons in transversely-truncated metal/dielectric superlattices

The surface plasmonic polariton (SPP) of a transversely-truncated metal/dielectric superlattice (SL) structure has been solved with an approximate method. The effect of inter-layer interfaces in the SL is taken into consideration efficiently in comparison with the effective-medium method. The silver/air and silver/SiO₂ SLs with a shorter period are regarded as two specific examples in numerical calculation. A series of separated SPP modes are found and highly localized at the surface, and the highest-frequency mode is the only one also predicated by the effective-medium method. These results obviously show the effect of inter-layer interfaces in the case of short period, whilst the reliability and limitation of the effective-medium method is presented as well. Because the skin depths of the modes are extremely small, the SLs can be used as ideal surface-wave waveguides.     

Interaction of interface plasmons and longitudinal optical phonons in a multilayer structure

The interaction between two-dimensional interface plasmons and longitudinal optical phonons in multilayer structures is analysed in this communication. The dispersion relations for the mixed modes are obtained for periodic boundary conditions in the direction normal to the layer planes. The energy gap between the two bands of mixed modes can be seen in the density of states ?_k(ω) at fixed k parallel to the layers. ?_k(ω) also exhibits singularities at the band edges characteristics of the one-dimensional periodic array of parallel layers.     

Surface and interface optical phonon modes and electron-phonon interaction in a multi-shell spherical system

Within the framework of the dielectric continuum model, interface optical(IO) and surface optical(SO) phonon modes and the Fr?hlich electron-IO (SO) phonon interaction Hamiltonian in a multi-shell spherical system were derived and studied. Numerical calculation on CdS/HgS/H₂O and CdS/HgS/CdS/H₂O spherical systems have been performed. Results reveal that there are two IO modes and one SO mode for the CdS/HgS/H₂O system, one SO mode and four IO modes whose frequencies approach the IO phonon frequencies of the single CdS/HgS heterostructure with the increasing of the quantum number l for CdS/HgS/CdS/H₂O. It also showed that smaller l and SO phonon compared with IO phonon, have more significant contribution to the electron-IO (SO) phonon interaction. Received 16 October 2001 and Received in final form 23 January 2002 Published online 25 June 2002     

Polar interface and surface optical vibration spectra in multi-layer wurtzite quantum wires： transfer matrix method

The polar interface optical （IO） and surface optical （SO） phonon modes and the corresponding Froehlich electron phonon-interaction Hamiltonian in a freestanding multi-layer wurtzite cylindrical quantum wire （QWR） are derived and studied by employing the transfer matrix method in the dielectric continuum approximation and Loudon＇s uniaxial crystal model. A numerical calculation of a freestanding wurtzite GaN/AlN QWR is performed. The results reveal that for a relatively large azimuthal quantum number m or wave-number kz in the free z-direction, there exist two branches of IO phonon modes localized at the interface, and only one branch of SO mode localized at the surface in the system. The degenerating behaviours of the IO and SO phonon modes in the wurtzite QWR have also been clearly observed for a small kz or m. The limiting frequency properties of the IO and SO modes for large kz and m have been explained reasonably from the mathematical and physical viewpoints. The calculations of electron-phonon coupling functions show that the high-frequency IO phonon branch and SO mode play a more important role in the electron phonon interaction.     

Comparison of photonic crystal narrow filters with metamaterials and dielectric defects

The photonic band-gap of the two kinds of 1D photonic crystal structure which is composed of the form of (AB) ^N1 C ^m (BA) ^N2 , one with a metamaterial defect layer (MDL) and the other one with a dielectric defect layer (DDL) are studied. Our results show that in both cases, where there is only one defect layer, m=1, no defect mode exists, but for two defect layers (m=2) there is a single defect mode which is centered in the middle of the band-gap. The width of the defect mode in DDL is narrower than that in MDL. For a number of defects of more than two (m>2) and even, in both of the MDL and DDL structures, there is only one defect mode. For m>2 and odd, the defect mode in the MDL vanishes, but for DDL there is two defect-mode symmetrically centered in the middle of the band-gap. The effects of the defect layers refractive index value, the periodicity number of the structures and the incident angle on the properties of the defect modes and the transmittance spectrum are discussed.     

Radiative plasmon polaritons in multilayer structures with a two-dimensional electron gas

Two-dimensional plasmon polaritons are analyzed for a typical experimental configuration in which a layer of two-dimensional electrons with a finite mobility lies on the top of a dielectric waveguide formed by the substrate (a wafer of finite thickness). Two-dimensional plasmons couple strongly to the radiative modes of this dielectric waveguide. It is shown that, as a result of the competition between collisional and radiative processes, a family of eight quasi-stationary normal modes arises. Six of them decay carrying energy to infinity. The two remaining plasmon-polariton modes are nonradiative. One of these modes, the TM-type plasmon polariton, in the limiting case where retardation is disregarded corresponds to the conventional longitudinal two-dimensional plasmon. The other mode, the TE-type plasmon polariton, exists only for a finite thickness of the substrate. All of them are characterized by different dispersion relations of the complex frequency ω(q) = Reω + iImω and differ in both polarization (longitudinal and transverse) and symmetry with respect to the direction of decay (symmetric and asymmetric). The latter modes decay slowly, propagating into free space to plus or minus infinity. The conditions under which the Q factors of certain modes are arbitrarily high are found. In this case, Imω(q ₀) = 0, and dissipative losses in the two-dimensional electron gas are compensated by external sources. As a result, the reflection coefficient for a plane wave whose angle of incidence is determined by the vector q ₀ vanishes.     

Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations

In this paper, in situ Raman spectra of Ta₂AlC are measured in the temperature range of 80–500 K at ambient pressure. The frequencies of the Raman modes decrease with increasing temperature, which have been explained by the anharmonic and thermal expansion effects. The line‐width of E_2g (ω₃) mode increases at elevated temperatures, which is found to be due to the anharmonic phonon–phonon scatterings. On the other hand, the line‐widths of E_2g (ω₁) and A_1g (ω₄) modes decrease continuously with increasing temperature, which is explained by the electron–phonon couplings of these two phonon modes with the Ta 5d electrons. The electron–phonon coupling strengths are obtained both in experiments and density functional calculations. Finally, Ta₂AlC is predicted to be a new superconductive MAX phase. Copyright © 2014 John Wiley & Sons, Ltd.