Ab initio calculations of transport properties of atomic bridges by the recursion-transfer-matrix method

We present an efficient self-consistent method for approaching quantum transport through atomic-scale structures. Using the recursion-transfer-matrix (RTM) method with a separable form of nonlocal pseudopotentials, scattering waves propagating between metallic electrodes through nano-bridged structures are efficiently calculated on the basis of the density-functional formalism. We performed calculations with this method of the conductance of Al atomic wires with various kinds of single atoms mixed at the contact to one electrode. We found that the transport properties are considerably affected by the bonding nature of the atom at the contact. The conductance is largely determined by the atomic species at the contact and does not change much as the length of the atomic wire increases.     

Magnon scattering by a symmetric atomic well in free standing very thin magnetic films

A theoretical model is presented for the study of the scattering of magnons at an extended symmetric atomic well in very thin magnetic films. The thin film consists of three cubic atomic planes with ordered spins coupled by Heisenberg exchange, and the system is supported on a non-magnetic substrate, and considered otherwise free from magnetic interactions. The coherent transmission and reflection scattering coefficients are derived as elements of a Landauer type scattering matrix. Transmission and reflection scattering cross sections are hence calculated specifically, as a function of the varying local magnetic exchange on the inhomogeneous boundary. Detailed numerical results for the individual incident film magnons, and for the calculated overall magnon conductance, show characteristic transmission properties, with associated Fano resonances, depending on the magnetic boundary conditions and on the magnon incidence.     

Influence of inter-dot Coulomb repulsion and exchange interactions on conductance through double quantum dot

Conductance and other physical quantities are calculated in double quantum dots (DQD) connected in series in the limit of coherent tunnelling using a Green's function technique. The inter-dot Coulomb repulsion and the exchange interaction are studied by means of the Kotliar and Ruckenstein slave-boson mean-field approach. The crossover from the atomic to the molecular limit is analyzed in order to show how the conductance in the model depends on the competition between the level broadening (dot-lead coupling) and the dot-dot transmission. The double Kondo effect was found in the gate voltage characteristics of the conductance in the atomic limit. In the case, when each dot accommodates one electron, the Kondo resonant states are formed between dots and their adjacent leads and transport is dominated by hopping between these two resonances. In the molecular limit the conductance vanishes for sufficiently low gate voltages, which means the Kondo effect disappeared. For small dot-lead coupling the transport characteristics are very sensitive on the influence of the inter-dot Coulomb repulsion and the position of the local energy level. The resonance region is widened with increase of the inter-dot Coulomb interactions while the exchange interaction has opposite influence.     

含双T形量子结构的量子波导中声学声子输运和热导

采用散射矩阵方法, 研究了含双T形量子结构的量子波导中声学声子输运和热导性质. 结果表明: 在极低温度, 双T形量子结构能增强低温热导; 相反地, 在相对较高的温度范围, 双T形量子结构能降低低温热导. 而在整个低温范围内, 增加散射区域最窄处的宽度能增强低温热导. 计算结果表明可以通过调节含双T形量子结构的量子波导结构来调控声子的输运概率和热导. 关键词： 声学声子输运 热导 量子结构     

Nonequilibrium Green's function approach to phonon transport in defective carbon nanotubes

We have developed a new theoretical formalism for phonon transport in nanostructures using the nonequilibrium phonon Green's function technique and have applied it to thermal conduction in defective carbon nanotubes. The universal quantization of low-temperature thermal conductance in carbon nanotubes can be observed even in the presence of local structural defects such as vacancies and Stone-Wales defects, since the long wavelength acoustic phonons are not scattered by local defects. At room temperature, however, thermal conductance is critically affected by defect scattering since incident phonons are scattered by localized phonons around the defects. We find a remarkable change from quantum to classical features for the thermal transport through defective carbon nanotubes with increasing temperature.     

Ballistic phonon thermal transport across topologically structured nanojunctions on Gold wires

We investigate the coherent phonon thermal transport at low temperatures in Gold nanowires, in order to study the effects of scattering on the lattice thermal conductivity. Three types of shaped joint nanostructures are employed in our calculation. We present a detailed study of the thermal conductance as a function of the temperature for different shaped joint. This is done by solving the phonon Boltzmann transport equation in the ballistic regime and calculating the transmission rates of the vibration modes through the consideration of the phonon group velocity modification in the system. The transmission properties are calculated by use of the matching method in the harmonic approximation with nearest and next nearest neighbor force constants. The results show that the transmission probabilities depend on the type of joint nanostructure. The pronounced fluctuations of the transmission spectra as a function of the frequency can be understood as Fano resonances. It is also found that the behavior of the thermal conductance versus temperature is qualitatively different for different nanostructures and depends sensitively on the width of the shaped joint.     

Determining Transport Properties of Complex Multiterminal Systems: S‐Matrix of General Tight‐Binding Periodic Leads

Calculation of the scattering matrix (S‐matrix) of a system allows direct determination of its transport properties. Within the scattering theory, S‐matrices relate amplitudes of incoming and outgoing waves in semi‐infinite leads attached to a scattering region. Recently, an assembly method to calculate S‐matrices of arbitrary tight‐binding systems connected to atomic chains has been proposed, were the S‐matrices of subsystems are used to obtain S‐matrix of the total system. In this paper, a new efficient method to obtain S‐matrices of general periodic leads is established, which can be used in the mentioned assembly method, allowing to address coherent quantum transport of arbitrary multiterminal systems with complex geometries trough Landauer‐Büttiker formalism. In addition, a new method to determine extended‐state band structures of general infinite periodic wires is presented, which exploits properties of the S‐matrix. Finally, these methods are used to obtain band structure of graphene arm‐chair and zig‐zag nanoribbons and transmission functions in three terminal Z‐shaped graphene nanoribbon structures.     

嵌入线型缺陷的石墨纳米带的热输运性质

采用非平衡格林函数方法研究了嵌入有限长、半无限长、 无限长线型缺陷的锯齿型石墨纳米带 (ZGNR)的热输运性质.结果表明, 缺陷类型和缺陷长度对ZGNR的热导有重要影响. 当嵌入的线型缺陷长度相同时, 包含t5t7线型缺陷的石墨纳米带比包含Stone-Wales线型缺陷的条带热导低. 对于嵌入有限长、同种缺陷的ZGNR, 其热导随线型缺陷的长度增加而降低, 但是当线型缺陷很长时, 其热导对缺陷长度的变化不再敏感.通过比较嵌入有限长、半无限长、无限长线型缺陷的ZGNR, 我们发现嵌入无限长缺陷的条带比嵌入半无限长缺陷的条带热导高, 而后者比嵌入有限长线型缺陷的条带热导高. 这主要是因为在这几种结构中声子传输方向的散射界面数不同所导致的. 散射界面越多, 对应的热导就越低. 通过分析透射曲线和声子局域态密度图, 解释了这些热输运现象. 这些研究结果表明线型缺陷能够有效地调控石墨纳米带的热输运性质. 关键词： 石墨烯 线型缺陷 热导     

X‐ray speckle visibility spectroscopy in the single‐photon limit

The technique of speckle visibility spectroscopy has been employed for the measurement of dynamics using coherent X‐ray scattering. It is shown that the X‐ray contrast within a single exposure can be related to the relaxation time of the intermediate scattering function, and this methodology is applied to the diffusion of 72 nm‐radius latex spheres in glycerol. Data were collected with exposure times as short as 2 ms by employing a resonant shutter. The weak scattering present for short exposures necessitated an analysis formalism based on the spatial correlation function of individual photon charge droplets on an area detector, rather than the usual methods employed for intensity correlations. It is demonstrated that this method gives good agreement between theory and experiment and thus holds promise for extending area‐detector‐based coherent scattering methods to the study of faster dynamics than previously obtainable.     

石墨烯铁磁-绝缘层-超导结的输运

本文运用平均场模型的Dirac-Bogoliubov-de-Gennes方程和Bolonder-Tinkham-Klapwijk理论研究石墨烯铁磁-绝缘层-超导结的输运性质.研究表明:考虑有限宽度的绝缘层,隧穿电导-电压曲线呈现无衰减的振荡行为;同时隧穿电导随铁磁层中的交换能呈现非单调变化.对上述现象从石墨烯中类Dirac准粒子色散关系密切相关的电子散射过程予以解释.     

Time-delayed laser scattering in a multi-level atom with Raman resonance

A general theory of time-delayed coherent scattering in an atomic medium is presented. Two short laser pulses are incident on the atom initially, followed by a third laser at a later time. Detailed time dependent expressions for the atomic coherence and the third order dipole matrix elements are obtained. We have included the effects of excited level population, phase matching, single and two-photon resonances, and atomic relaxation and dephasing. Detailed discussions are given for the case where the first two lasers are in a Raman resonance withthe atomic system. Some useful features of this type of scattering, for example, background elimination, are also pointed out.     

A model for vibrational properties of the atomic interface in A/B fcc metals

The motivation of this theoretical work is to introduce a model calculation for the elastic waves scattering and coherent phonon transport at an atomic nanojunction between face-centered cubic (fcc) leads. The model system A/B consists of two perfect semi-infinite fcc leads A and B, oriented in the same direction and joined by an atomic interface. It is applied to the system Cu/Ni and its inverse Ni/Cu. A theoretical approach based on the matching method is used to study the dynamics of the system A/B.     

The influence of coupling between chains on the conductivity of atomic carbon chains

This work presents a theoretical investigation on the electronic properties of double atomic carbon chains bridging graphene electrodes with density functional theory in combination with non-equilibrium Green's function. The influence of strain on the conductance of atomic carbon chains is significant. However, the coupling effect between adjacent chains dominates the intrinsic transport of double atomic carbon chains. For the coupled double atomic chains, the electron conductance of even-numbered atomic chains is significantly enhanced, while the electron conductance of odd-numbered atomic chains decreases to a certain degree, and the dependence of the conductance of double atomic chains on electrode configuration is stronger than the corresponding single atomic chain. More intriguingly, the coupled double atomic chains exhibit excellent spin-filtering properties with antiparallel spins on two electrodes. The current spin polarization stems from the coupling-induced changes of electron density and band offset reaches 100%. The coupled double atomic carbon chains have great potential application in spintronic devices and carbon-based field-effect transistors.     

Multiple-Scattering Contributions to the Electrical Conductivity of Non-Ideal Plasmas. I. Two Particle Scattering

On the basis of the Green's function formalism multiple scattering effects due to two-particle scattering are investigated with respect to their influence on the electrical conductivity of dense, non-ideal hydrogen plasmas. Both the linear response formalism and the rigorous kinetic treatment via the Kadanoff-Baym equation yield equivalent results for this case. A local lowering of the conductance isotherms for is found to be a consequence of the disappearence of the last bound state of the shielded electron-proton complex. Influences due to lowest order dynamical shielding effects are found to cause considerable lowering of the conductivity in this region due to photon polarization. We also discuss effects of multiple two-particle scattering on the photon-polarization itself.     

Phonon scattering in quasi-one-dimensional structure

We introduce a model to study a symmetric nanocontact, whereby its mechanical properties can be analyzed via the vibration spectra. The model system consists of two groups of triple semi-infinite atomic chains joined by atoms in between. The matching method theoretical approach is used to calculate the coherent reflection and transmission scattering probabilities, the characteristic vibration Green functions and densities of states (DOS), for the vibration components of the individual atomic sites that constitute a complete representation of the nanocontact domain boundaries. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the nanocontact domain. The analysis of the vibration spectra and the DOS demonstrate the fluctuations, related to Fano resonances, due to the coherent coupling between traveling phonons and the localized vibration modes in the nanocontact domain.     

Stabilization of center frequency nanowell metamaterials for SERS applications

A finite element solver is used to design a metamaterial structure with large and stable Raman scattering enhancement. The metamaterial consists of an array of tapered nanowells etched into a metal/dielectric multilayer stack. The plasmonic activity as a function of the number of layers and sidewall angle of the nanowell is investigated. As the nanowell side wall angle is increased, the tops of the nanowells are drawn closer together, greatly increasing the local electric field intensity. The taper is designed such that the patterned layers at the bottom of the nanowell would have a negative refractive index if isolated from the stack, and patterned layers at the top of the stack would have a positive refractive index if isolated from the stack. Simulations predict that coupled layers at the bottom of the tapered nanowell, exhibiting a negative refractive index, experience a blue shift in local resonant frequency as the well diameter is increased or the period is decreased. The upper layers, with positive refractive index, exhibit a red shift as the well diameter is increased or the period is decreased. These opposing responses stabilize the resonant frequency with respect to variations in diameter and periodicity commonly encountered with nanofabrication techniques.     

Two-pion interferometry for a partially coherent evolution source

We give the formulas of two-pion Hanbury-Brown-Twiss (HBT) correlation function for a partially coherent evolution pion-emitting source, using quantum probability amplitudes in a path-integral formalism. The multiple scattering of the particles in the source is taken into consideration based on Glauber scattering theory. Two-pion interferometry with effects of the multiple scattering and source collective expansion is examined for a partially coherent source of hadronic gas with a finite baryon density and evolving hydrodynamically. We do not find observable effect of either the multiple scattering or the source collective expansion on HBT chaotic parameter.     

Diagnostics of nanodisperse polycrystals based on the polarization bremsstrahlung of relativistic electrons

The spectra of polarization bremsstrahlung are measured in the backscattering geometry during the interaction of 7-MeV electrons with a polycrystalline Ni foil. Measurement is conducted under conditions such that the size of the region of coherent X-ray radiation scattering in a target is on the order of 10 nm. The obtained results make it possible to suggest that using polarization bremsstrahlung as a new method for the diagnostics of the atomic structures of nanodisperse polycrystals is effective.