导电分子巯基紫罗碱电子结构的理论计算

用密度泛函B3LYP/6-31G**计算方法,对不同碳链长度和不同氧化态( V2 +/V+.)紫罗碱二硫醇的平衡几何构型及相应电子结构的研究表明,两种氧化态在吡啶环共面性和前线轨道电子集居上的差异与特征,导致氧化态V2 +成为紫罗碱亲合金原子形成Au-S-nVn-S-Au结构的关键组分,自由基V+.则在该结构的氧化还原电子传导中发挥核心作用.S-S核间距与前线轨道能隙的计算结果表明,在紫罗碱二硫醇单分子电导的测量中,亚甲基数n达到12的分子长度是有效的.     

磁场对四端量子波导中电子输运性质的影响

采用模匹配方法，研究了非均匀磁场下开放的四端量子波导中的电子输运性质. 结果表明，从一端入射的电子可以透射到两个与之垂直的输出端和一个与之平行的输出端. 在没有外加磁场的情况下，两个垂直输出端的输运概率是相同的，但垂直端与水平端的输运概率不同；在外加磁场下，由于磁边缘态效应，两个垂直输出端的输运概率也有着相当大的差别. 通过施加不同的磁场，我们能获得丰富的电子输运结构，如台阶，宽谷，尖峰等；通过调节磁场的大小和比例以及结构参数可控制该量子结构在各输出端的输运概率. 关键词： 电子输运 介观体系 磁效应     

电磁波辐照下量子线的电子自旋极化输运性质

理论上研究Rashba自旋-轨道相互作(SOI)量子线在外电磁波辐照下的电子自旋极化输运性质.在自由电子模型下利用散射矩阵方法,发现当Rashba SOI较弱时,自旋极化率与外电磁场频率和电子入射能量无关,而当Rashba SOI较强时,自旋极化率则强烈依赖于外场频率和电子入射能量,其物理根源是Rashba SOI使子带混合引起的.此外,当电子的入射能量增加到打开另一通道阈值时,电子的透射率出现一个反常的台阶结构,这来源于电子与光子的非弹性散射而使电子在子带间的跃迁. 关键词： 量子线 电磁波 自旋极化输运 散射矩阵     

磁量子结构中二维自旋电子的隧穿输运

研究了零偏压和偏置电压作用下磁量子结构中自旋电子的隧穿输运性质. 结果表明电子自旋 输运的性质不仅取决于磁量子结构的构型、入射电子的能量和波矢, 而且取决于偏置电压. 在零偏压下, 由等同的磁垒磁阱构成的磁量子结构不具有自旋过滤的特点, 而由不等同的磁 垒磁阱构成的磁量子结构却具有较好的自旋过滤特点. 偏置电压极大地改变了磁量子结构中 电子的极化程度, 使得电子隧穿等同的磁垒磁阱构成的磁量子结构的输运性质也显著地依赖 于电子的自旋指向. 关键词： 磁量子结构 自旋电子 隧穿输运 自旋极化     

Phonon-mediated heat dissipation in a monatomic lattice: case study on Ni

The recently introduced analytical model for the heat current autocorrelation function of a crystal with a monatomic lattice [Evteev et al., Phil. Mag. 94 (2014) p. 731 and 94 (2014) p. 3992] is employed in conjunction with the Green–Kubo formalism to investigate in detail the results of an equilibrium molecular dynamics calculations of the temperature dependence of the lattice thermal conductivity and phonon dynamics in f.c.c. Ni. Only the contribution to the lattice thermal conductivity determined by the phonon–phonon scattering processes is considered, while the contribution due to phonon–electron scattering processes is intentionally ignored. Nonetheless, during comparison of our data with experiment an estimation of the second contribution is made. Furthermore, by comparing the results obtained for f.c.c. Ni model to those for other models of elemental crystals with the f.c.c. lattice, we give an estimation of the scaling relations of the lattice thermal conductivity with other lattice properties such as the coefficient of thermal expansion and the bulk modulus. Moreover, within the framework of linear response theory and the fluctuation-dissipation theorem, we extend our analysis in this paper into the frequency domain to predict the power spectra of equilibrium fluctuations associated with the phonon-mediated heat dissipation in a monatomic lattice. The practical importance of the analytical treatment lies in the fact that it has the potential to be used in the future to efficiently decode the generic information on the lattice thermal conductivity and phonon dynamics from a power spectrum of the acoustic excitations in a monatomic crystal measured by a spectroscopic technique in the frequency range of about 1–20 THz.     

Spin-polarized transport in a δ-doped magnetic-barrier nanostructure

We theoretically investigate the electron spin transport properties through a δ-doped magnetic-barrier nanostructure, which can be realized experimentally by depositing two identical ferromagnetic stripes with the opposite in-plane magnetization on the top of a semiconductor heterostructure in parallel configuration and by using atomic layer doping technique. The δ-doping dependent transmission, conductance and spin polarization are calculated exactly by analytically solving Schrödinger equation of the spin electron. It is found that the electronic spin-polarized behavior in this device can be manipulated by changing the weight and/or the position of the δ-doping. Therefore, such a device can be used as a controllable spin filter, which may be helpful for spintronics applications.     

Anomalous electronic transport in quasicrystals and related complex metallic alloys

We analyse the transport properties in approximants of quasicrystals α-AlMnSi, 1/1-AlCuFe and for the complex metallic phase λ-AlMn. These phases present strong analogies in their local atomic structures and are related to existing quasicrystalline phases. Experimentally, they present unusual transport properties with low conductivities and a mix of metallic-like and insulating-like characteristics. We compute the band structure and the quantum diffusion in the perfect structure without disorder and introduce simple approximations that allow us to treat the effect of disorder. Our results demonstrate that the standard Bloch–Boltzmann theory is not applicable to these intermetallic phases. Indeed their dispersion relations are flat, indicating small band velocities, and corrections to quantum diffusion, which are not taken into account in the semi-classical Bloch–Boltzmann scheme, become dominant. We call this regime the small velocity regime. A simple relaxation time approximation to treat the effect of disorder allows us to reproduce the main experimental facts on conductivity qualitatively and even quantitatively.     

Transmission phase lapses at zero energy in graphene quantum dots

We address theoretically the electronic transport through graphene quantum dots with the emphasis on the transmission phase. Analytical and numerical results are presented regarding the existence – or not – of a π lapse of the transmittance phase (and, consequentially, a Fano zero in the transmittance) at the charge neutrality point. A simple universal criterium is found, the phase lapses being always present if the contact sites belong to the same sub‐lattice. (© 2014 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Experimental techniques and the underlying device physics

This review, which has a very deep tutorial nature to it, aims to collect a range of experimental techniques that are relevant to charge transport and place them all under one device‐physics framework. The types of semiconductors in mind are low mobility ones with an emphasis toward organic semiconductors. As this contribution needs to have a finite length, there are many important methods or techniques not covered in this review. My hope is that by covering methods that are very different in nature, it would make it easier to extend the understanding or intuition collected through this review to methods/techniques not mentioned. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 , 52, 1119–1152