Density of states of two interacting holes in a solid

If two holes are suddenly created in the same band and at the same atomic site e.g. by an Auger process in a solid, their density of states N(ω) will depend on their Coulomb interaction. In a tight binding model, we present the exact N(ω), in the limit of zero bandwidth. In the case of a general band, we give an exact integral equation that allows calculating N(ω) once the single electron density of states is known. The interaction is shown to produce a characteristic distortion of N(ω) and hence of the Auger spectrum.     

Theory of the fano resonance in the STM tunneling density of states due to a single kondo impurity

The conduction electron density of states nearby single magnetic impurities, as measured recently by scanning tunneling microscopy (STM), is calculated, taking into account tunneling into conduction electron states only. The Kondo effect induces a narrow Fano resonance in the conduction electron density of states. The line shape varies with the distance between STM tip and impurity, in qualitative agreement with experiments, but is very sensitive to details of the band structure. For a Co impurity the experimentally observed width and shift of the Kondo resonance are in accordance with those obtained from a combination of band structure and strongly correlated calculations.     

Fibonacci链的电子结构特性

对由递推关系S_m+1={S_m|S_m-1}生成的Fibonacci链,从Anderson紧束缚模型出发,用负本征值理论及三对角高阶厄米矩阵本征值理论,对电子的态密度和能级结构进行数值研究,直观简洁地论证其三分叉的能带结构.用重整化群方法,结合散射理论,研究链中电子的局域长度和输运系数,发现具有不同局域属性的能态.一些特定的能量区间值存在扩展态,其相应的输运系数接近1.绝大部分能量对应的电子具有很小或几乎为零的局域长度,说明链中存在相当数量的局域态.定性得出电子输运系数随Fibonacci链参数变化的规律.     

Transfer matrix theory for the optical absorption spectrum of mixed crystals

We study the density of states and optical absorption spectrum of linear mixed crystals in the one- dimensional alloy transfer matrix approximation. Local modes, which are present in the single impurity limit, develop into collective modes by merging into a band as the impurity concentration increases. The composition dependence of local and collective like optical absorption peaks is discussed, and we show that qualitatively different behaviours are obtained for single band and split bands type density of states.     

Exact calculation of the current in a one-dimension model of a scanning tunneling microscope

Electric current as a function of applied voltage have been calculated between two one-dimensional semi-infinite atomic chains. A tight-binding two band model and the modified tight-binding equations technique have been used. The current derivatives are compared with the surface local density of states. The comparison shows that the current derivatives reproduce the local density of states with a significant distortion. It occurs due to wave vector dependence of the transmission coefficient of electronic waves falling on the interface between the chains.     

Photon Density of States in a Cholesteric Photonic Crystal

The photon density of states in a cholesteric photonic crystal in the region of the photon band has been determined from the measured polarized luminescence spectra. The orientational ordering of the transition dipole moment in luminescence, as well as the ellipticity of light eigenmodes in the photonic crystal, has been taken into account when determining the density of states. Maxima in the spectrum of the density of states on two sides of the photonic band are related to the displacement of states from the band. The group velocity of light inside the photonic band exceeds the speed of light in vacuum.     

The role that conduction band tail states play in determining the optical response of hydrogenated amorphous silicon

We aim to explore the role that conduction band tail states play in shaping the optical response of hydrogenated amorphous silicon. We do so within the framework of an empirical model for the valence band and conduction band density of states functions, one that considers valence band band, valence band tail, conduction band band, and conduction band tail states. We examine the sensitivity of the joint density of states function to variations in the conduction band tail breadth, all other parameters being held fixed at their nominal hydrogenated amorphous silicon values. We find that when the conduction band tail is narrower than the valence band tail, its role in shaping the corresponding spectral dependence of the joint density of states function is relatively minor. This justifies the use of a simplified empirical model for the density of states functions that neglects the presence of the conduction band tail states in the characterization of the optical response of this material. Experimental data corresponding to hydrogenated amorphous silicon, demonstrating that the conduction band tail breadth is always less than the valence band tail breadth for this material, is then presented. Finally, fundamental reasons for the observed asymmetry in the band tail breadths are reviewed.     

嵌入锂原子的zigzag型单壁碳纳米管的电子传导特性

运用基于第一性原理的密度泛函理论（DFT）的非平衡格林函数（NEGF）方法对Li原子嵌入后的zigzag型单壁碳纳米管(SWCNT)的电子输运性质进行了研究.在构建和优化了Li原子嵌入的zigzag型单壁碳纳米管的电子输运模型后,研究了该系统的电子传输概率、能态密度、电子透射谱,还研究了电子能量和偏置电压设置与变化对其电子输运特性的影响.结果显示zigzag型单壁碳纳米管嵌入Li原子后,电子输运特性发生了较大变化,具有电子输运拓宽效应和量子台阶复苏效应. 关键词： Li原子 碳纳米管 电子输运 拓宽效应     

The universality of phase resonances for disordered systems in a strong magnetic field

The density of states of a three-dimensional disordered system in a strong magnetic field with a periodic back-ground potential is examined. The calculation of the density of states is reduced to the investigation of an effective one-dimensional problem. In the limit of weak disorder the density of states shows anomalies whenever the ratio of the wavelength and the lattice constant is a rational number. These phase resonances are investigated in detail for the band edges and for the middle of the band.     

Modelling amorphous silicon with hydrogenated defects: GW treatment of the ST12 phase

The ST12 phase of silicon is investigated as a possible model for amorphous silicon (a-Si). The structure is studied both with and without hydrogenated hole defects to model the properties of hydrogenated amorphous silicon (a-Si:H) as well as a-Si. A density functional theory model of ST12 Si is structurally relaxed, and the radial correlation function and phonon density of states are used to compare the structural properties of the model to those of a-Si. One-shot GW self-energy corrections are used to generate the band structure, and the corrected electronic structure is found to reproduce the experimental energy gap of a-Si. Introducing hydrogenated defects to the ST12 structure leads to a slight decrease in the band gap and a shift in the density of states, as the breaking of symmetry results in band splitting. The dielectric functions are calculated for both a-Si and a-Si:H, using the GW corrected band structures, with a density functional perturbation theory approach. The model ST12 Si is found to absorb strongly at slightly lower energies than experimental a-Si, whereas the spectrum of the hydrogenated ST12 closely matches that of a-Si:H.     

Influence of the charge concentration on the density of states in a two-dimensional superconducting system

The gap and the density of states of high-T_c superconductors have been a subject of paramount interest. In order to explain the observed experimental behavior several pairing mechanisms in high-temperature superconductivity have been considered, by theoretical calculations. In this work, within the BCS scheme, a two-band model with energy band overlapping is introduced. The gap parameter and the density of states in a two-dimensional superconducting system are studied as functions of the charge concentration. This model is applied to Bi2212 in order to obtain numerical results.     

The density of states for carbon nanotubes in a uniform magnetic field

Dispersion laws for carbon nanotubes in a uniform magnetic field are obtained in an explicit form in a zero-range-potential model. The band structure of the spectrum is studied, and the density of states is calculated numerically.     

Band gap formation and multiple scattering in photonic quasicrystals with a Penrose-type lattice

This Letter presents a study of the local density of states (LDOS) in photonic quasicrystals. We show that the LDOS of a Penrose-type quasicrystal exhibits small additional band gaps. Among the band gaps, some exhibit a behavior similar to that typical of photonic crystals, while others do not. The development of certain band gaps requires large-size quasicrystals. It is explained by the long-range interactions involved in their formation. Moreover, the frequencies where the band gaps occur are not necessarily explained using single scattering and should therefore involve multiple scattering.     

Perturbation expansion for a one-dimensional Anderson model with off-diagonal disorder

The weak disorder expansion for a random Schrödinger equation with off-diagonal disorder in one dimension is studied. The invariant measure, the density of states, and the Lyapunov exponent are computed. The most interesting feature in this model appears at the band center, where the differentiated density of states diverges, while the Lyapunov exponent vanishes. The invariant measure approaches an atomic measure concentrated on zero and infinity. The results extend previous work of Markos to all orders of perturbation theory.     

An Analysis of Infrared Stimulated Current in a-Si:H Based on a Model of Three-step Excitations

An analysia of the infrared stimulated current in a-Si:H is presented based on a model of three-step excited processes. Since the photon energy of the infrared (i.r.) stimulated beam is less than half of the band gap, generation of tho photon current under the infrared illumination is originated from the mechanism of a three-step excited process. To match with the experimental result, we find that the excitation rate b^′ from the lower localized atates to the higher localiied states In the band gap is much smaller than that from the valence band to localized states and from localixed atatee to the conduction band. The steady state value of the density of the free carriers only depends on b^′, average recombination time γ and density of localixed states g(E).     

Zur Struktur der Leitungsbänder der kubisch-raumzentrierten Übergangsmetalle

X-ray isochromats of Tantalum, Niobium and Tungsten for different temperatures are presented. They allow a localization of the Fermi edge in the conduction band and show, that the fine structure softens with increasing temperature. This is attributed to a change in the density of states in the conduction band. A modified rigid band model of the density of states for the bcc transition metals is constructed. It agrees well with our isochromats and with published calculations of the density of states for Tungsten. Other electronic properties also fit well into this model. In connection with the interpretation of our isochromats a short discussion of precision experiments for the evaluation ofh/e is added.     

On the origin of surface states in a correlated local-moment film

The electronic quasiparticle structure of a ferromagnetic local moment film is investigated within the framework of the s-f model. For the special case of a single electron in an otherwise empty energy band being exchange coupled to a fully ordered localised spin system the problem can be solved exactly and, for the spin- electron, some marked correlation effects can be found. We extend our model to incorporate the influence of the surface on the electronic structure. Therefore we modify the hopping integrals in the vicinity of the surface. This leads to the existence of surface states, both for the spin- and the spin- spectral density of states. The interplay between the modification of the hopping integrals and the existence of surface states and correlation effects is discussed in detail. Received: 22 September 1997 / Revised: 12 December 1997 / Accepted: 15 December 1997     

CdTe和HgTe电子结构的紧束缚模型计算

基于局域密度近似(LDA或GGA)的密度泛函理论计算往往低估体系的禁带宽度,而这一低估对窄带隙半导体尤为严重.尽管基于混合泛函的密度泛函理论能有效地修正这一误差,但是由于计算量较大仍无法用于计算较大体系.本文发展了一组能够比较准确描述CdTe和HgTe晶体电子结构的紧束缚参数.将基于混合泛函的密度泛函计算结果作为输入,我们构建了正交的sp~3s~*基组下的紧束缚模型.此模型能够比较准确地描述能带结构在费米面附近4 eV范围内的色散关系.利用当前模型计算了CdTe和HgTe非晶的电子态密度,计算结果与他人的理论计算和实验值符合较好.     

Effects of lattice distortion on the energy gap of a BCS superconductor

The model of Mattis and Langer for superconductors with a structural distortion associated with doubling of the lattice periodicity is studied. New results for the zero-temperature superconducting gap are found in the case of more than a half-filled band. The modification of both the electron density of states and the reduced BCS interaction is taken into account. A comparison with the results found for the additive type model is given.