V+注入锐钛矿TiO2第一性原理研究

用金属离子注入方法在锐钛矿TiO₂薄膜中掺杂了V⁺，采用全势线性缀加平面波方法计算了锐钛矿TiO₂及V⁺掺杂TiO₂超原胞的电子结构，通过紫外-可见吸收光谱测试方法检测了注入不同剂量的V⁺对TiO₂薄膜吸收光谱的影响.理论计算和实验结果表明，锐钛矿TiO₂薄注入V⁺后，带隙宽度变小，吸收光谱发生红移，并且TiO 关键词： +注入')" href="#">V⁺注入 2')" href="#">TiO₂ 全势线性缀加平面波方法 能带结构     

Pb1－xMnxSe薄膜的光学特性

采用分子束外延的方法在BaF₂(111)衬底上制备出了高质量的Pb_1-xMn_xSe(0≤x≤0.0681)薄膜.X射线衍射结果表明，Pb₁-xMn_xSe薄膜为立方相NaCl型结构，没有观察到MnSe相分离现象，薄膜的取向为平行于衬底(111)晶面.晶格常数随着Mn含量的增加逐渐减小，Mn含量由Vegard公式得到.通 关键词： 1-xMn_xSe外延薄膜')" href="#">Pb_1-xMn_xSe外延薄膜 透射光谱 带隙 折射率     

二维棋盘格子复式晶格的完全光子带隙研究

设计了一种棋盘格子复式晶格的二维光子晶体：在二维正方形格子中，把截面为正方形的柱子旋转45°，同时在每个原胞中心引入一个圆形截面的柱子构成的光子晶体结构. 用平面波展开计算棋盘格子复式晶格的完全光子带隙，结果表明：棋盘格子复式晶格的完全光子带隙的Δω/ω比值几乎是普通棋盘格子的5倍，完全光子带隙的个数也增加. 与其他复式结构相比较，发现其最佳的Δω/ω比值是一类粗锐复合结构光子晶体的2.1倍. 关键词： 二维光子晶体 复式晶格 完全光子带隙     

光折变材料的带隙结构研究

利用光子晶体的概念和时域有限差分方法计算了当光折变材料的空间折射率呈一维正弦变化时其内部的带隙结构情况,表明在光折变材料中存在极窄的光子带隙。最后讨论了折射率(n)、折射率调制幅度(△n)、周期长度(D)及周期数(N)对光子带隙的影响。     

Electronic structure of spin-chain compounds: common features

The incommensurate composite systems M₁₄Cu₂₄O₄₁ (M = Ca, Sr, La) are based on two fundamental structural units: CuO₂ chains and Cu₂O₃ ladders. We present electronic structure calculations within density functional theory in order to address the interrelations between chains and ladders. The calculations account for the details of the crystal structure by means of a unit cell comprising 10 chain and 7 ladder units. It turns out that chains and ladders can be treated independently, which allows us to introduce a model system based on a reduced unit cell. For the CuO₂ chains, we find two characteristic bands at the Fermi energy. Tight binding fits yield nearest and next-nearest neighbour interactions of the same order of magnitude.     

First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.     

显微光谱研究半绝缘GaAs带边以上E_0 Δ_0光学性质

通过显微光致发光技术和显微拉曼(Raman)技术研究了半绝缘GaAs(SI-GaAs)晶体的带边附近的发光.在光荧光谱中,观察到在高于GaAs带边0.348eV处有一个新的荧光峰.结合Raman谱指认此发光峰来源于GaAs的E0 Δ0能级的非平衡荧光发射.同时,通过研究E0 Δ0能级的偏振、激发光强度依赖关系,以及温度依赖关系说明E0 Δ0能级与带边E0共享了共同的导带位置Γ6,同时这也说明在GaAs中主要是导带的性质决定了材料的光学行为.同时,通过与n-GaAs和δ掺杂GaAs相比较,半绝缘GaAs晶体的E0 Δ0能级的发光峰更能反映GaAs电子能级高临界点E0 Δ0的能量位置和物理性质.研究结果说明显微光致发光技术是研究半导体材料带边以上能级光学性质的一种非常有力的研究工具.     

一维光子晶体缺陷模的偏振特性研究

利用周期结构的布洛赫定理推导了一维无限光子晶体缺陷模方程,研究了缺陷模的偏振特性,以及在不同入射角和缺陷层厚度下缺陷模位置的变化.利用传输矩阵方法对有限周期数光子晶体也进行了研究,分别对应一维无限光子晶体和有限周期数光子晶体给出了数值计算结果.通过比较这两者的数值结果得出了缺陷模随入射角和缺陷层厚度变化的一般规律.     

High resolution polarization spectroscopy and laser induced fluorescence of CO<Subscript>2</Subscript> around 2μm

High resolution Infrared Polarisation Spectroscopy (IRPS) and Infrared Laser Induced Fluorescence (IRLIF) techniques were used to probe CO₂/N₂ binary gas mixture at atmospheric pressure and ambient temperature. The probed CO₂ molecules were prepared by laser excitation to an overtone and combination ro-vibrational state (12⁰1, J=15) of CO₂, centred at 4988.6612 cm^-1. IRPS and IRLIF line profiles were recorded for several CO₂/N₂ binary mixtures. The observed IRLIF line shapes have the expected Lorentzian form while the observed IRPS line shapes are narrower by a factor of two than those recorded with the IRLIF and appear to have a Lorentzian-cubed profile. The recorded line profiles provide measurements of the pressure-broadening coefficient directly at atmospheric pressure. The Full-Width-Half-Maxima (FWHM) pressure broadening coefficients are measured, based on IRLIF, to be 0.2174±0.0092 cm^-1atm^-1 and 0.1327 ±0.0077 cm^-1atm^-1 for self- and N₂ collision broadening, respectively. The broadening coefficients obtained based on IRPS were measured to be ~8% larger than those obtained with IRLIF.     

Prediction of Γ-L and L-X crossovers in Ga<Subscript>x</Subscript>Al<Subscript>1-x</Subscript>Sb alloys by empirical pseudopotential method

Using empirical pseudopotential method Γ-L crossover is found for the Ga_0.74Al_0.26Sb. The conduction band minimum is observed to switch at the (0.87, 0, 0) point for Ga_0.51Al_0.49Sb which shifts to the X point for Ga_0.21Al_0.79Sb and remains at X leading finally to indirect band gap in AlSb. Band structure calculations for a large number of alloys are performed and bowing parameters b_X and b_L are proposed for the E_X and E_L respectively. Our findings may serve as directive to select the materials in a range of composition to examine the bowing parameters and thereby effective mass experimentally for the Ga_xAl_1-xSb alloys.