DNA分子能带结构与电子态研究

DNA分子链内的巡游电子数与其结构和位形密切相关，可变的电子数会导致这类软物质费米面处能带结构的变化.在紧束缚近似下，计入电子 晶格的相互作用，计算了DNA分子不同巡游电子数下的能带结构及态密度，对碱基对不同排列情况下DNA分子可能的电属性进行了讨论. 关键词： DNA 态密度 电晶相互作用     

Direct observation of dispersive Kondo resonance peaks in a heavy-fermion system

Ce 4d-4f resonant angle-resolved photoemission spectroscopy was carried out to study the electronic structure of strongly correlated Ce 4f electrons in a quasi-two-dimensional nonmagnetic heavy-fermion system CeCoGe1.2Si0.8. For the first time, dispersive coherent peaks of an f state crossing the Fermi level, the so-called Kondo resonance, are directly observed together with the hybridized conduction band. Moreover, the experimental band dispersion is quantitatively in good agreement with a simple hybridization-band picture based on the periodic Anderson model. The obtained physical quantities, i.e., coherent temperature, Kondo temperature, and mass enhancement, are comparable to the results of thermodynamic measurements. These results manifest an itinerant nature of Ce 4f electrons in heavy-fermion systems and clarify their microscopic hybridization mechanism.     

Orbital-selective mott transitions in the degenerate Hubbard model

We investigate the Mott transitions in two-band Hubbard models with different bandwidths. Applying dynamical mean field theory, we discuss the stability of itinerant quasiparticle states in each band. We demonstrate that separate Mott transitions occur at different Coulomb interaction strengths in general, which merge to a single transition only under special conditions. This kind of behavior may be relevant for the physics of the single-layer ruthenates, Ca2-xSrxRuO4.     

Crossover from non-Fermi liquid to Fermi liquid behavior close to a quantum critical point: A brief review

The nesting of the Fermi surfaces of an electron and a hole pocket separated by a nesting vector Q and the interaction between electrons gives rise to itinerant antiferromagnetism. The order can gradually be suppressed by mismatching the nesting and a quantum critical point is obtained as the Néel temperature tends to zero. We review our results on the specific heat, the quasi-particle linewidth, the electrical resistivity, the amplitudes of de Haas-van Alphen oscillations and the dynamical spin susceptibility.     

Quasi-particle description of cross-over effects in two-band superconductors

The possibility of singlet-like superconductivity in a hybridized two-band system is investigated. We reformulate the problem in terms of quasi-particle states originating from narrowf-like band and conduction band states. An effective BCS-like Hamiltonian for heavy and light quasi-particles is derived. The stability of these two types of Cooper pairs is studied by using the occupation number of heavy particles as an input parameter. Our results provide strong support for the assumption that in this kind of two-band system a cross-over effect can be observed. For large enough values of the input parameter superconductivity is mainly supported by heavy quasi-particles. By reducing the occupation number superconductivity is taken over by the light quasi-particles. The relevance of the results for heavy-fermion superconductors is discussed.     

Theory of 1f noise in medium and far infrared photodetectors

The present report is denoted to the theory of infrared photodiode low frequency noise based on homogeneous and nondegenerate semiconductors. The results of the theoretical calculation are extended to include photodiodes made of elementary semiconductors, as well as of chalcogenides and solid solutions band structures which are described through a two-band Kane model. The kinetic equations of Boltzmann for the system of electrons and phonons are used to calculate the spectral density noise. In the calculation, only the electron-phonon interactions have been taken into consideration. For low frequency noise spectrum an expression is obtained which is well matched with the experimental formula Hooge.     

Electronic properties of strain-disordered Ni<Subscript>2.16</Subscript>Mn<Subscript>0.84</Subscript>Ga alloy

The effect of ultrarapid quenching from the melt and severe plastic torsional deformation under high pressure on the crystalline structure and the electrical, optical, and magnetic properties of a Ni_2.16Mn_0.84Ga alloy was studied. The electrical properties are discussed in terms of the Mott two-band model. The peculiarities of the magnetic properties are associated with the magnetism of itinerant electrons. The optical properties correlate with the variations in the electronic spectrum upon disordering of the alloy that follow from the results of the available energy-band-structure calculations.     

Segmented band mechanism for itinerant ferromagnetism

We introduce a novel mechanism for itinerant ferromagnetism, which is based on a simple two-band model, and, by using numerical and analytical methods, we show that the periodic Anderson model contains this mechanism. We propose that the mechanism, which does not assume an intra-atomic Hund's coupling, is present in both the iron group and some f electron compounds.     

Onset of magnetism in the yttrium-nickel compounds: II. Very weak itinerant ferromagnetism in YNi3

Whereas YNi₅ is a Pauli paramagnet a resurgence of magnetism occurs for larger amounts of Y, as observed in Y₂Ni₇ and YNi₃. From a macroscopic point of view, YNi₃ is a very weak itinerant ferromagnet which behaves as ZrZn₂. Polarized neutron diffraction experiments on a YNi₃ single crystal have shown that the resurgence was not due to the yttrium 4d electrons, but to the nickel 3d electrons, the spatial distribution of which is analogous to that observed in nickel metal. The resurgence of magnetism and its localization are discussed in terms of the band structure of the alloy.     

Magnetic susceptibility and heat capacity of graphene in two-band Harrison model

Using a two-band tight-binding Harrison model and Green's function technique, the influences of both localized σ and delocalized π electrons on the density of states, the Pauli paramagnetic susceptibility, and the heat capacity of a graphene sheet are investigated. We witness an extension in the bandwidth and an increase in the number of Van-Hove singularities as well. As a notable point, besides the magnetic nature which includes diamagnetism in graphene-based nanosystems, a paramagnetic behavior associated with the itinerant π electrons could be occurred. Further, we report a Schottky anomaly in the heat capacity. This study asserts that the contribution of both σ and π electrons play dominant roles in the mentioned physical quantities.     

A resonant photoemission model for nickel metal

We present a model for the resonance near the 3p threshold in the photoemission associated with a static 3d pair-hole bound state in paramagnetic nickel. We show that, following Auger processes, the strong intra-atomic screening of the pair hole by the 4s?4p conduction band electrons is essential to explain experimental photoemission data not only in copper but also in nickel. From the energy relaxation of the conduction band states we estimate the bare Coulomb interaction between two d-holes in nickel.     

f Electron contribution to the change of electronic structure in CeRu2Si2 with temperature: a Compton scattering study

High resolution Compton profiles have been measured in the single crystal of CeRu(2)Si(2) above and below the Kondo temperature to elucidate the change of the Ce-4f electron from localized to itinerant states. Two-dimensional electron occupation number densities projected on the first Brillouin zone, which are obtained after a series of analyses, clearly specify the difference between itinerant and localized states. The contribution of Ce-4f electrons to the electronic structure is discussed by contrast with a band calculation.     

Ground states of an extended Falicov-Kimball model

We present a non-perturbative study of an extended Falicov-Kimball model in one dimension. Working within the binary alloy interpretation, we include the spin of the itinerant electrons and a Hubbard interaction to model the inter-electron correlations. We derive an effective Ising model for the atomic configuration in order to show how the Hubbard term affects the stability of the phase separated states. Furthermore, we investigate the competition between the Mott insulator state of the itinerant electrons and the checkerboard phase of the spinless Falicov-Kimball model.     

Non-Fermi-liquid behavior and double-exchange physics in orbital-selective Mott systems

We study a multiband Hubbard model in its orbital-selective Mott phase, in which localized electrons in a narrow band coexist with itinerant electrons in a wide band. The low-energy physics of this phase is shown to be given by a generalized double-exchange model. The high-temperature disordered phase thus differs from a Fermi liquid, and displays a finite scattering rate of the conduction electrons at the Fermi level, which depends continuously on the spin anisotropy.     

钛酸锶晶体的光致介电常数激增以及超顺电大极化子理论

钙钛矿类化合物钛酸锶具有明显的光致介电增长的性质,这是由于被光激发至Ti⁴⁺的3d能带上的电子具有良好的巡游特性,为了进一步揭示光致介电增长的微观机理,这里假设巡游电子同时与两类声子发生耦合作用,一方面,电子与A_1g模式的晶格呼吸子发生强相互作用,另一方面,电子还与T_1u模式的非简谐声子具有相对较弱的耦合.通过变分法计算可得,这种复杂的电声耦合作用在晶体中形成两种极化子:自陷极化子和超顺电大极化子.正是由于超顺电大极化子的形成,导致了光致介电激增的现象.     

The short-range correlations of a doped Mott insulator

This paper presents numerical studies of the single hole model that address the interplay between the kinetic energy of itinerant electrons and the exchange energy of local moments as of interest to doped Mott insulators. Due to this interplay, two different spin correlations coexist around a mobile vacancy. These local correlations provide an effective two-band picture that explains the two-band structure observed in various theoretical and experimental studies, the doping dependence of the momentum space anisotropic pseudogap phenomena and the asymmetry between hole and electron doped cuprates.     

典型磁性材料价电子结构研究面临的机遇与挑战

目前在磁性材料磁有序现象研究中广泛使用的交换作用、超交换作用和双交换作用模型形成于1950年代及其以前,这些模型都涉及材料中的价电子状态,但那时还没有充分的价电子状态实验依据.1970年代以来,有关价电子结构实验结果的报道越来越多,这些实验结果表明传统的磁有序模型需要改进.首先,大量电子谱实验表明,在氧化物中除存在负二价氧离子之外,还存在负一价氧离子,并且负一价氧离子的含量可达30%或更多.这说明以所有氧离子都是负二价离子为基本假设的超交换和双交换作用模型需要改进.其次,一些实验证明,铁、钴、镍自由原子的一部分4s电子在形成铁磁性金属的过程中变成了3d电子,这为探讨金属磁性与电输运性质的关系提供了依据.此外,即使在现代的密度泛函计算中,仍不能给出磁性交换作用能的函数表达式,只能采取各种不同模型进行模拟计算,从而使磁性材料的模拟计算遇到严重困难.寻求一个磁有序能的函数表达式可能是解决这个困难的途径.这些研究表明磁性材料价电子结构研究面临着重大的机遇与挑战.本文首先介绍一些典型的实验例证,然后介绍了基于这些实验结果的一套典型磁性材料的磁有序新模型,随后介绍了基于新模型的磁性材料价电子结构与旧模型的主要区别,最后指出了未来研究工作面临的挑战.     

Energy spectrum of quantum wells in PbTe/PbEuTe-based structures from photoluminescence data

It is shown that the energies of radiative transitions between the ground states of electrons and holes for high-quality deep PbTe quantum wells at low temperatures are described well within the framework of the two-band model with regard to the nonparabolicity, strong anisotropy, and multivalley character of the band structure and also uniaxial deformation, that is present in the heterostructure. For a two-dimensional system, the temperature coefficient of the variation of the forbidden band gap decreases with decreasing well width, which is explained by a weakening of the electron-phonon interaction.     

Bethe ansatz results for the 4f-electron spectra of a degenerate Anderson model

We show that the density of states for localized 4f electrons coupled to a conduction band calculated in the framework of Bethe ansatz solution for the degenerate Anderson model qualitatively disagree with the well-known results obtained for the same model but using a variational approach. The scales of parameters used in our Bethe ansatz calculations to fit the experiments disagree with the commonly accepted values from other studies. This implies narrower conduction bands hybridized with 4f orbitals or questions the applicability of the Bethe ansatz for a degenerate Anderson model for the high-energy characteristics of some rare-earth systems.     

Transport properties of the antiferromagnetic systems with fluctuating valence

We present the calculation of the DC resistivity (conductivity) for the antiferromagnetic, two-band, extended s–f model. The influence on the finite bandwidth of the narrow 4f (5f) band on the transport properties of the model is investigated. We notice that the increase of the 4f (5f) bandwidth destroys the antiferromagnetic order and the system becomes paramagnetic in all temperatures. A systematic review of the DC resistivity (conductivity) is presented in the form of the 3D plots including different average occupation numbers of electrons per site (n=0.5, 0.75, 1, 1.25, 1.5, 1.75, 2), different relative positions of the 4f (5f) band and different 4f (5f) bandwidths. The calculated temperature dependence of the DC resistivity (conductivity) shows great similarities to the experimental results for many intermediate-valence rare-earth and actinide-based materials.