BiOCl{001}表面原子与电子结构的第一性原理研究

基于密度泛函理论的第一性原理方法研究了BiOCl{001}的三种不同终端面({001}-1Cl, {001}-BiO 和{001}-2Cl)的表面弛豫、能带结构、电子态密度和表面能. 计算结果表明: {001}-1Cl, {001}-BiO和{001}-2Cl表面均发生明显弛豫, 而在双Cl原子层处的层间距变化较大, 但未出现振荡弛豫现象, 其中{001}-1Cl表面弛豫较小. 与体相BiOCl电子结构相比, BiOCl{001}面具有较窄的带隙宽度, 并呈现较强局域性:对于{001}-BiO表面, 其导带与价带均往低能方向发生较大移动, 并且在导带底部出现表面态; 而{001}-2Cl表面的表面态主要出现在价带顶; {001}-1Cl表面的带隙中则无表面态产生; 表面态的出现导致{001}-BiO面和{001}-2Cl面带隙明显减小. BiOCl{001}三种终端表面的表面能分析结果表明, {001}-1Cl表面的表面能最小(0.09206 J·m^-2), 结构最稳定, 而{001}-BiO表面和{001}-2Cl表面的表面能分别为2.392和2.461 J·m^-2. 理论预测{001}-BiO表面和{001}-2Cl表面具有较高的活性, 但在BiOCl晶体生长过程中不易暴露. 本文计算结果为实验获得BiOCl高活性面{001}给予了基础理论解释, 进一步为BiOCl新型光催化材料的应用研究提供理论指导. 关键词： BiOCl{001}表面 表面弛豫 表面能 第一性原理     

First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1 xCuxO.The simulations are based upon the Perdew-Burke-Ernzerhof form of generalised gradient approximation within the density functional theory.Calculations are carried out in different concentrations.With increasing Cu concentration,the band gap of Zn1 xCuxO decreases due to the shift of valence band.The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases.Besides,it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge.Meanwhile,the optical constants of pure ZnO and Zn0.75Cu0.25O,such as loss function,refractive index and reflectivity,are discussed.     

Thin layers of grey arsenic: A molecular orbital study

A thin layer of grey arsenic has been manufactured by molecular beam epitaxy and its He(I) photoelectron spectrum has been recorded. The quasi-relativistic CNDO/1 method has been used to investigate the band structure of {As}₁₁₄ and {As}₂₂₈ clusters: the DOS profiles and their projections are under question. These data were correlated with the periodic crystal orbitals of the EHT quality. The first excitation energy serves as a better estimate of the energy gap between the filled valence band and the empty conduction band.     

The electronic structure of InAs/GaSb(001) superlattices-two dimensional effects

Detailed calculations of the two dimensional effects in the electronic structure of InAs/GaSb(001)superlattices are presented for the first time. Comparison of the calculated thickness dependence of the superlattice band gap with optical absorption measurements shows that, at the Γ-point, the conduction band edge of InAs lies about 60 meV below the valence band edge of GaSb. Eigenfunctions of the highest light and heavy hole bands, and the lowest two conduction bands exhibit spatially confined nature in the GaSb and InAs regions respectively, thus establishing the two-dimensional nature of these bands. The calculated conduction band effective mass in the plane of the superlattice near the Γ-point is found to be enhanced by a factor of 2.5 over the bulk InAs value and compares very well with the appropriate mass extracted from recent magnetoresistance measurements.     

单原子Pt吸附于不同原子暴露终端BiOBr{001}面的第一性原理研究

基于密度泛函理论(density functional theory, DFT)的第一性原理方法研究了暴露不同原子终端的BiOBr{001}表面以及单原子Pt吸附于BiOBr{001}-BiO不同位置的几何构型、电子结构、光学性质和电荷转移.计算结果表明:BiOBr{001}面BiO终端暴露可诱导产生表面态且价带和导带能级向低能方向移动,光氧化性增强,尤其导带下方出现的表面态能级有助于光生电子-空穴对的分离和迁移,光吸收显著增强,且BiOBr{001}面BiO终端的功函数远低于贵金属Pt,有利于电荷定向转移.其次,单原子Pt吸附于BiOBr{001}-BiO为基底的表面,在禁带中间诱导产生杂质能级, Pt吸附于穴位时吸附能最小,光响应能力最好且电荷转移量最大,吸附于顶位和桥位时,形成开放性的贫电子区域,因此可预测穴位为Pt原子的吸附位点,预示其良好的降解有机污染物效果, Pt吸附于BiOBr{001}-BiO的顶位和桥位,具有潜在的CO_2还原或固氮等领域应用.     

Field-induced metal-insulator transition in a two-dimensional organic superconductor

The quasi-two-dimensional organic superconductor beta"-(BEDT-TTF)2SF5CH2CF2SO3 (Tc approximately 4.4 K) shows very strong Shubnikov-de Haas (SdH) oscillations which are superimposed on a highly anomalous steady background magnetoresistance, Rb. Comparison with de Haas-van Alphen oscillations allows a reliable estimate of Rb which is crucial for the correct extraction of the SdH signal. At low temperatures and high magnetic fields insulating behavior evolves. The magnetoresistance data violate Kohler's rule, i.e., cannot be described within the framework of semiclassical transport theory, but converge onto a universal curve appropriate for dynamical scaling at a metal-insulator transition.     

Precursor State to Unconventional Superconductivity in CeIrIn5

We present Hall effect and magnetoresistance measurements in the heavy fermion superconductor CeIrIn(5). At low temperature, a Kondo coherent state is established. Deviations from Kohler's rule and a quadratic temperature dependence of the cotangent of the Hall angle are reminiscent of properties observed in the high-temperature superconducting cuprates. A striking observation pertains to the presence of a precursor state--characterized by a change in the Hall mobility--that precedes the superconductivity in this material, in similarity to the pseudogap in the cuprate superconductors.     

La0.7-xCexCa0.3MnO3低场磁电阻的晶格效应

以稀土元素铈部分替换钙钛矿结构亚锰酸盐中的镧,使A位离子半径减小.由此在晶格中产生的内压将影响到B位d轨道与O位p轨道之间交叠形成的电子活性能带.本文以固相反应法制备了多晶La0.7-xCexCa0.3MnO3样品(x=0,0.05,0.10,0.20),测量并研究了电阻、低场磁电阻与温度(77K～300K)之关系.实验表明,随Ce替代量的增加,磁电阻(MR)峰值无显著变化,而MR峰值出现的温度Tp则递减.关于"减小可能导致Mn-O-Mn键角减小而最终使Tc降低"的见解可解释该实验结果.     

A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes

Novel Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) phosphors for light emitting diode(LED) were successfully synthesised by solid-state reaction.The calculation results of electronic structure show that YVO4 has a direct band gap with 3 eV at G.The top of the valence band is dominated by O 2p state and the bottom of the conduction band is mainly composed of O 2p and V 3d states.An efficient yellow emission under near-ultraviolet(365 nm) excitation is observed.Compared with the pure YVO4:Dy3+ samples,the Dy3+,Bi3+ co-doped samples show a more intensive emission peak(at 574 nm) and a new broad emission band(450-770 nm),due to the 4F9/2 6H13/2 transition of Dy3+ and the emission of the VO3 4 Bi3+ complex respectively.The optimum chromaticity index of Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) is(0.447,0.497),which indicates that YVO4:Dy3+,Bi3+ has higher colour saturation than the commercial phosphor YAG:Ce3+.The effects of concentration of Dy3+,Bi3+,electric states and the photoluminescence properties are discussed in details.     

扭转角测量系统中焦距误差分析

针对莫尔条纹测量扭转变形方案，分析了双光栅在光学系统存在焦距误差时对扭转角测量精度的影响。通过在传统的莫尔条纹测量扭转角理论公式的基础上引入焦距对于光栅像的缩放效应，推导出含有焦距因子的扭转角测量模型。由模型可知,随着光学系统焦距差异的增大，对应的扭转角也会随之发生较大变化。特别当光栅夹角在小角度范围（1°～3°）内变化时尤为明显，最终影响到扭转变形的测量精度。在设计的实验中，利用2个已知焦距的光学系统，通过采集莫尔条纹图像进行扭转角精度分析，验证了该文提出的理论。     

Current-perpendicular-to-plane magnetoresistance in Co/Gd multilayers with twisted spin structure

Current-perpendicular-to-plane magnetoresistance was measured for ferrimagnetic Co/Gd multilayers which have twisted spin structure accompanied with spin-flop transition. The influence of twisted spin structure on the electronic transport was exclusively obtained, eliminating the effect of anisotropic magnetoresistance. MR curves showed a downturn around the spin-flop field, suggesting that the formation of twisted spin structure leads to a negative resistance change.     

Electronic structure and spin–orbit coupling in ternary transition metal chalcogenides Cu2TlX2 (X = Se,Te)

Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using angle-resolved photoemission spectroscopy and ab initio calculation, we investigate the electronic structure of Cu$_{2}$Tl$X_{2}$ ($X=\text{Se, Te}$), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu$_{2}$TlSe$_{2}$ to a semimetal in Cu$_{2}$TlTe$_{2}$, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.     

Electrical transport properties of Fe Se single crystal under high magnetic field

Understanding the normal electronic state is crucial for unveiling the mechanism of unconventional superconductivity(SC). In this paper, by applying a magnetic field of up to 37T on FeSe single crystals, we could reveal the normal-state transport properties after SC was completely suppressed. The normal-state resistivity exhibited a Fermi liquid behavior at low temperatures. Large orbital magnetoresistance(MR) was observed in the nematic state with H//c, whereas MR was negligible with H//ab. The magnitude of the orbital MR showed an unusual reduction, and Kohler's rule was severely violated below 10-25 K;these were attributable to spin fluctuations. The results indicated that spin fluctuations played a paramount role in the normalstate transport properties of FeSe albeit the Fermi liquid nature was at low temperature.     

Templating of arrays of Ru nanoclusters by monolayer graphene/Ru Moirés with different periodicities

We have studied the formation of Ru nanocluster arrays on several monolayer graphene/Ru Moiré structures with different relative orientations of the graphene and Ru lattices. Experiments and ab initio calculations clearly show that the presence of a graphene/Ru Moiré does not guarantee the ordered adsorption of Ru nanoclusters. The simultaneous deposition of Ru onto coexisting Moirés demonstrates that a structure with aligned graphene and Ru lattices templates the formation of arrays of small Ru clusters with narrow size spread and adsorption exclusively in a single site (the 'low fcc' site). The other Moirés considered here gave rise to substantially larger clusters with broader size distribution and without detectable site selectivity. Calculations explain these findings via the density of states (DOS) at different sites of the graphene/Ru Moiré. The ordered nucleation of many small clusters instead of incorporation of metal atoms into larger ones requires one Moiré site with a large DOS at the Fermi level, so that the binding of metal adatoms to this site is stronger than to competing sites in the Moiré and to existing metal clusters.     

聚乙炔极化子的新电子束缚态

本文用自洽迭代的方法研究了SSH模型中极化子的电子能谱。结果发现,除了禁带中两个在TLM模型中存在的深能级电子束缚态外,还存在四个浅能级的电子束缚态。它们形成分立的能级,并分别位于导带的顶部和底部以及价带的顶部和底部。价带顶和导带底的两个束缚态只在一定的耦合参量λ范围内出现。 关键词：     

Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.     

CCD采集Twyman-Green干涉图中非正常条纹的探究

 CCD采集Twyman Green干涉图时常出现异常干涉条纹,阻碍观察者对真实条纹的判断与精确测量。针对此种现象,基于莫尔条纹的形成机理和CCD的空间结构,从理论上分析此非正常条纹为等厚干涉条纹与CCD空间结构形成的莫尔条纹。通过对光场分布的计算和Matlab数值模拟,调整各参数,重现此种条纹,进一步验证了理论解释的正确性。莫尔条纹对精细干涉条纹的观察有妨碍作用,实验中应当避免使用分辨率相当的CCD进行采集,或可通过改变CCD探测器的采样算法,使莫尔条纹效应减弱甚至消失。     

Mesoscopic microwave dispersion in ferroelectric thin films

The magnetic and transport properties of pyrochlore R_{2}Mo_{2}O_{7} have been studied with variation of the rare earth ( R). The change of the mean ionic radius of R, which induces change of the lattice structure, determines the magnetic ground state (ferromagnetic or spin glass), and the magnetic phase boundary is correlated with the metal-insulator crossover. Furthermore, we found enhanced magnetoresistance and unusual residual anomalous Hall effect at low temperatures near the phase boundary, which can be attributed to the coexistence of both phases.     

A computational study of nonparabolic conduction band effect on quantum wire transport (e.g. GaN)

We studied the physics insight the GaN (example) quantum wire FET transistors. The model is based on the four $\mathbf{k}{\cdot } \mathbf{p}$ k · p Kane band model. We have introduced closed compact model for the Einstein relation of the diffusivity to mobility ratio (DMR) in quantum wires. The model can be applied for both wide and narrow band gaps of nonparabolic conduction band dispersion. The model is related to the optical matrix elements between conduction and valence bands. We have used 1D electrostatic to model the electron density over the maximum energy point. We have studied the effects of gate-to-source and drain-to-source voltages on the DMR by calculating the electron density using flux theory. We observed that above the threshold the non-parabolic dispersion increases the DMR. Additionally, we have studied the nonparabolic effects on the Fermi level and found that for low doping concentrations, the nonparabolic effect must be considered and an accurate calculation for the optical matrix elements is needed.     

基于横向莫尔条纹的自准直测角方法

本文提出了基于横向莫尔条纹的自准直测角方法,用遮光原理分析了莫尔条纹的位移放大作用.并基于该方法搭建了原理光路,得到的莫尔条纹信号稳定且能够满足测量需求.在此基础上对系统进行了定量标定,简化了数据处理步骤,实现了动态测量,系统分辨率达到10″,进一步明确将该方法应用到自准直仪中可以有效提高仪器分辨率.