一维准晶物理性质

本文综述自１９８４年准晶体发现以来,一维准晶物理性质,主要是电子性质的研究成果。包括准晶的构造,各种理论模型及研究方法,以及所发现的异于晶体和非晶体的物理性质。     

New classes of quasicrystals and marginal critical states

One-dimensional quasilattices, namely, the geometrical objects that represent quasicrystals, are classified into mutual local-derivability (MLD) classes. Besides the familiar class, there exist an infinite number of new MLD classes, and different MLD classes are distinguished by the inflation rules of their representatives. It has been found that electronic properties of a new MLD class are characterized by the presence of marginal critical states, which are considered to be nearly localized states.     

Influence of the initial electronic state on minima of high-order harmonic spectrum radiated from hydrogen molecular ion

We theoretically investigate the high-order harmonic generation of the one-dimensional hydrogen molecular ion at fixed intermediate internuclear distance, driven by a multicycle laser field. Our results show that the initial electronic state of the hydrogen molecular ion affects the modulation of the high-order harmonic spectrum, especially the positions of the minima. Based on the two-state model, the underlying physical mechanism of the minimum is analyzed and discussed.Further analysis shows that the different positions of the minima in the different initial electronic states can be understood via the different interferences of the two phase-adiabatic states at the ionization times.     

Splitting rules for the electronic energy spectra of 2D FC(n) with three kinds of atoms and one bond length

In this paper we study the splitting rules of energy spectra for two-dimensional Fibonacci-class quasilattices (FC(n)) with three kinds of atoms (A, B, and C) and one bond length by means of a decomposition-decimation method, and find that the sublattices of B atoms and C atoms are different from those of normal two-dimensional FC(n) and the corresponding splitting manners are new and interesting. B atom forms a kind of two-dimensional so-called FC(n)’, which structure is some different from that of normal FC(n-1) (n≥2), but the spectra lines are as the same as that of the latter. C atom forms two kinds of interesting one-dimensional periodic chains: n-atom chain and (n-1)-atom chain, which spectra will both tend to become continuous, respectively. The analytical results are confirmed by numerical simulations.     

Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons

We investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6?meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.     

ELECTRONIC ENERGY SPECTRUM STRUCTURE OF THE TWO-DIMENSIONAL FIBONACCI QUASILATTICES WITH THREE KINDS OF ATOMS AND ONE KIND OF BOND LENGTH

After establishing the method of constructing a class of two-dimensional Fibonacci quasi-lattices, by means of a decomposition-decimation method based on the renormalization-group technique, we have studied the rule. of energy spectrum splitting for the two-dimensional Fibonacci quasilattices in the framework of single-electron tight-binding on-site model. Analytic results show that there are only six kinds of clusters and the electronic energy band consists of nine subbands.     

Investigation of electronic coupling in semiconductor double quantum wells using coherent optical two-dimensional Fourier transform spectroscopy

We investigate electronic coupling in asymmetric semiconductor double quantum wells using a new spectroscopy method, optical two-dimensional Fourier transform (2D-FT) spectroscopy. Measurements on two samples with different barrier thicknesses show drastically different 2D-FT spectra. We compare these measurements to conventional one-dimensional four-wave-mixing measurements, highlighting the unique advantages of the 2D-FT spectroscopy. An oscillatory behavior in the intensity of the cross peaks as a function of the mixing time is observed. This oscillation is attributed to interference between different quantum mechanical pathways, and its features are determined by the non-radiative Raman coherence between dipole-forbidden states.     

一维长程关联无序系统中的电子态

利用傅里叶滤波法在一维Anderson无序系统中产生了具有幂律谱密度公式s(q)∝q^-p形式的长程关联随机能量序列，并利用传输矩阵方法计算了系统中引入了长程关联后的局域长度，同时应用负本征值理论对系统中的电子态密度进行了分析，并分别把计算结果与系统中不具有长程关联时的局域长度与电子态密度进行了比较.结果表明，长程幂律关联的引入对电子态的性质产生了很大的影响，当关联指数p≥2.0时，在系统能带中心范围内发生了部分局域态向退局域态的转变，而同时电子态密度也发生了很大的变化，出现了六个范霍夫奇点，系统的能带范围也相应地得到展宽. 关键词： 无序系统 长程关联 局域长度 电子态密度     

再构复层系统的能态

再构复层系统能态问题已由Muda和Hanawa作了处理。本文采用对一维链问题行之有效的另一种不同方法,较简捷地推得了相同的结果。 关键词：     

Electronic properties of one-dimensional quasiperiodic lattices: Green's function renormalization group approach

Using the inflation-deflation symmetry, we have developed a new real-space decimation approach to study the electronic properties of one-dimensional quasiperiodic lattices. The key result is the construction of a compact renormalization group that allows simple calculation of the average Green's function and the average density of states to any degree. The Fibonacci and the generalized Fibonacci lattices are used to demonstrate the method. Numerical results for the average density of states of these lattices show a good agreement with the results obtained by other methods. This confirms the validity and the efficiency of the approach.     

Quasicrystalline electronic states of a one-dimensionally modulated Ag film

Ag films on GaAs(110) exhibit a one-dimensional quasiperiodic modulation, resulting in a Fibonacci sequence of parallel stripes with two different widths. Valence level photoemission shows that the Ag electronic states acquire a unique character along the quasiperiodic direction, distinctively manifested by a hierarchy of energy level replicas and avoided crossings at characteristic intervals in reciprocal space. These observations demonstrate the strong influence of the one-dimensional quasiperiodic potential on the Ag film states.     

一维Fibonacci类准晶的衍射性质

利用傅里叶变换方法推导了一维Fibonacci类(FC(n))准晶衍射的结构因子方程,讨论了该系统的衍射峰和系统消光规则.在此基础上,计算了FC(1)和FC(3)准点阵的衍射谱.另外,把所得方程进行推广使之能用来研究FC(n)准周期超晶格的衍射性质.通过把FC(1)准周期超晶格衍射相对强度的计算结果与Merlin等人的实验结果进行比较,发现大多数衍射谱符合得较好,但有一条谱不一致.理论计算表明Merlin等人标定的谱(4,2)应该是一个次强峰.     

Spectroscopic effects of conical intersections of molecular potential energy surfaces

A simple vibronic coupling model involving two electronic states and two vibrational modes is considered. The model is based on harmonic diabatic potentials and linear coupling of the diabatic electronic states. It is shown that the adiabatic electronic potential energy surfaces exhibit, in general, a conical intersection. The well known E × E and E × B Jahn-Teller problems are contained as special cases. Using numerical methods the optical absorption spectrum is calculated exactly. Extremely complex vibronic spectra are obtained when the conical intersection occurs within the Franck-Condon (FC) zone. The exact vibronic spectra are compared with spectra calculated in the adiabatic and FC approximation. The genuine spectroscopic effects of conical intersections are revealed by a comparison with the results of standard one-dimensional vibronic coupling calculations. The presence of a conical intersection limits the applicability of the adiabatic and FC approximations much more strongly than in the one-dimensional case. The upper adiabatic electronic state is strongly affected by non-adiabatic coupling even when the point of intersection lies outside the FC zone. The relevance of these results for the calculation of molecular electronic spectra is briefly discussed.     

Electrons and excitons in an imperfect superlattice in electric fields

We present variational calculations of excitonic states in a superlattice coupled with a wide quantum well in electric fields. The electronic states in the structure are analyzed by using both exact solutions of the one-dimensional Schrödinger equation and the simple tight-binding approximation. We demonstrate the latter method to be well applicable to calculating and designing complicated irregular superlattices. The electron spectrum can be conveniently interpreted as a result of field-induced mixing and anticrossing of electron quantized states in the enlarged quantum well with non-equidistant Stark-ladder states in the semi-infinite ideal superlattice. The electron-hole Coulomb attraction results in a relative redistribution between the extended and the localized states in the exciton. The allowance for this redistribution has a particularly strong influence upon the exciton oscillator strength and radiative lifetime.     

一维Fibonacci类准晶的衍射性质

利用傅里叶变换方法推导了一维Fibonacci类(FC(n))准晶衍射的结构因子方程,讨论了该系统的衍射峰和系统消光规则.在此基础上,计算了FC(1)和FC(3)准点阵的衍射谱.另外,把所得方程进行推广使之能用来研究FC(n)准周期超晶格的衍射性质.通过把FC(1)准周期超晶格衍射相对强度的计算结果与Merlin等人的实验结果进行比较,发现大多数衍射谱符合得较好,但有一条谱不一致.理论计算表明Merlin等人标定的谱(4,2)应该是一个次强峰.     

二维单原子斐波那契类准晶电子能谱特性研究

利用单电子、紧束缚、最近邻座模型,在重整化群的基础上,用分解-消元法分析了二维单原子斐波那契类准晶FC(n)的电子能谱分裂规律,数值计算了其电子能谱值,发现在一级近似下,该类二维准晶格中全部都只存在n×n,n×(n+1),(n+1)×(n+1)等三种原子簇分子,相应的能谱按Y_m-n-l方式分裂,得出了其电子能谱的能级数目通式,发现描述其能级数目的参量存在所谓的“斐波那契类数集合”,并且确定了该集合的前11个整数的稳定值,找出了有关斐波那契类数集合的经验公式.分析结果与数值计算值相符 关键词： 斐波那契类 准晶 电子能谱 重整化群     

The Electronic Structure of a Polar Semiconductor Film

The electronic structure of a polar semiconductor film is investigated by using the Green's function method. The tight- binding approximation is employed to model the polar semiconductor by a one-dimensional finite chain of altering s orbital and p orbital. The energy states and their intensities are calculated for different n (n is the number of the layers of semiconductor film). The results are compared with those of a semi-infinite crystal.     

Coherent electronic dynamics and absorption spectra in an one-dimensional model with long-range correlated off-diagonal disorder

In this work we study an one-dimensional Anderson model with long-range correlated off-diagonal disorder. We numerically demonstrate the presence of extended states and an anomalous optical absorption spectrum for high degrees of correlation. We also show that the electric field biased electronic wave packet dynamics shows Bloch-like oscillations.     

icMRCI方法研究NS~±离子体系基态光谱

本文采用高精度的内收缩多参考组态相互作用方法(icMRCI)计算了NS~±体系基态的势能曲线,为了能够获得精确结果在计算过程中考虑了能量的Davidson修正.之后基于获得的势能曲线求解核的一维Schr?dinger方程,得到了NS~±离子体系基态的光谱数据R_e、ω_e、ω_eχ_e、B_e、α_e.发现本文理论计算结果与已有的实验数据和现有理论值吻合得很好.并进一步计算了NS~+(X~1Σ~+)基态和NS~-(X~3Σ~-)基态的振动能级G(ν)和体系转动量子数J=0时的分子离心畸变常数B_ν、D_ν.与实验数据和其他理论结果的比较表明本文计算结果达到了较高精度能够为这一离子体系的进一步研究提供参考依据.     

Measurement of the bulk and surface bands in Dirac line-node semimetal ZrSiS

Dirac semimetals are materials in which the conduction and the valence bands have robust crossing points protected by topology or symmetry. Recently, a new type of Dirac semimetals, so called the Dirac line-node semimetals(DLNSs), have attracted a lot of attention, as they host robust Dirac points along the one-dimensional(1D) lines in the Brillouin zone(BZ).In this work, using angle-resolved photoemission spectroscopy(ARPES) and first-principles calculations, we systematically investigated the electronic structures of non-symmorphic ZrSiS crystal where we clearly distinguished the surface states from the bulk states. The photon-energy-dependent measurements further prove the existence of Dirac line node along the X-R direction. Remarkably, by in situ surface potassium doping, we clearly observed the different evolutions of the bulk and surface electronic states while proving the robustness of the Dirac line node. Our studies not only reveal the complete electronic structures of ZrSiS, but also demonstrate the method manipulating the electronic structure of the compound.