Electronic and transport properties of artificial gold chains

We study the electronic and transport properties of artificial Au atomic chains on a NiAl(110) surface template using state-of-the-art first principles calculations. Au chains display remarkable one-dimensional electronic properties that can be tuned by the selective adsorption of small molecules: a single CO group is shown to modulate the electronic wave functions, acting as a "chemical scissor" along the chain, to strongly modify the coherent transport properties of the system, and to help design one-dimensional nanodevices through artificial profiling of energy barriers.     

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.     

Electronic properties of Pt-W substitutionally random alloys

Summary We have investigated the electronic states of some Pt-W alloys by means of the relativistic KKR-CPA theory in order to gain some insights on the many interesting physical properties of such a system. In particular we were interested in studying the role of the Fermi surface topology in the ordering phenomena shown by this alloy. It turns out that the broadening of the states at the Fermi energy makes the Fermi surface concept questionable. Reasons for that are understood in terms of our scheme and approximations, even though to give an exhaustive answer one should pursue the full-charge self-consistency obtainable in the SCF-KKR-CPA theory.     

非线性强度任意二聚的非线性链的透射性质

用离散的非线性薛定谔的递推关系研究了非线性强度任意二聚的非线性链的透射性质. 结果表明该链存在一个共振透射态,共振态的能量为非线性强度与入射波振幅模平方的乘积; 取出射波振幅为定值和取入射波振幅模为定值来计算透射系数,其结果在非共振态有明显的差别: 取出射波振幅为定值时电子的透射随能量为单值函数,而取入射波振幅模为定值时电子的透射呈现多稳态. 并指出只有取入射波振幅模为定值时才能真正反映非线性强度对电子透射性质的影响.     

Transport properties of a ladder with two random dimer chains

We investigate the transport properties of a ladder with two random dimer (RD) chains. It is found that there are two extended states in the ladder with identical RD chains and a critical state regarded as an extended state in the ladder with pairing RD chains. Such a critical state is caused by the chiral symmetry. The ladder with identical RD chains can be decoupled into two isolated RD chains and the ladder with pairing RD chains can not. The analytic expressions of the extended states are presented for the ladder with identical RD chains.     

Electronic properties of quasiperiodic Fibonacci chain including second-neighbor hopping in the tight-binding model

We present an exact real-space renormalization group (RSRG) scheme for the electronic Green's functions of one-dimensional tight-binding systems having both nearest-neighbor and next-nearest-neighbor hopping integrals, and determine the electronic density of states for the quasiperiodic Fibonacci chain. This RSRG method also gives the Lyapunov exponents for the eigenstates. The Lyapunov exponents and the analysis of the flow pattern of hopping integrals under renormalization provide information about the nature of the eigenstates. Next we develop a transfer matrix formalism for this generalized tight-binding system, which enables us to determine the wave function amplitudes. Interestingly, we observe that like the nearest-neighbor tight-binding Fibonacci chain, the present generalized tight-binding system also have critical eigenstates, Cantor-set energy spectrum and highly fragmented density of states. It indicates that these exotic physical properties are really the characteristics of the underlying quasiperiodic structure. Received 5 April 1999     

New universality class in spin-one-half Fibonacci Heisenberg chains

Low energy properties of the S=1/2 antiferromagnetic Heisenberg chains with Fibonacci exchange modulation are studied using the real space renormalization group method for strong exchange modulation. Using the analytical solution of the recursion equation, the true asymptotic behavoir is revealed, which was veiled by the finite size effect in the previous numerical works. It is found that the ground state of this model belongs to a new universality class with a logarithmically divergent dynamical exponent which is neither like Fibonacci XY chains nor like XY chains with relevant aperiodicity.     

Electronic spectrum of a two-dimensional Fibonacci lattice

The electronic spectrum and wave functions of a new quasicrystal structure—a two-dimensional Fibonacci lattice—are investigated in the tight-binding approximation using the method of the level statistics. This is a self-similar structure consisting of three elementary structural units. The “central” and “nodal” decoration of this structure are examined. It is shown that the electronic energy spectrum of a two-dimensional Fibonacci lattice contains a singular part, but in contrast to a one-dimensional Fibonacci lattice the spectrum does not contain a hierarchical gap structure. The measure of allowed states (Lebesgue measure) of the spectrum is different from zero, and for “central” decoration it is close to 1. The character of the localization of the wave functions is investigated, and it is found that the wave functions are “critical.” Zh. éksp. Teor. Fiz. 116, 1834–1842 (November 1999)     

Electronic transport properties of helical macromolecular chains using dihedral orbital model

By applying the non-equilibrium Green’s function method, in combination with the dihedral orbital model, we have theoretically investigated quantum transport properties of organic molecular chains, focusing on the effects of the helical rotation of the chains. The transmission coefficient, the electronic current, as well as the current shot noise were calculated. It was found that the helical rotation modifies the transport properties profoundly. It leads to a diminishing and roughly periodical oscillatory behaviour of both the current and shot noise power.     

Low-temperature properties of ferromagnetic Fibonacci superlattices

Theoretical analysis of the layered quasi-periodic Fibonacci structures (superlattices-sequence) is presented for the systems consisting of n_A and n_B ferromagnetically ordered planes within the layers with S_a and S_b spins, respectively, while the interfaces are coupled with bilinear and/or biquadratic exchange interaction, within the framework of localized spin model in the low-temperature limit. Transfer matrix method and direct diagonalization after the bosonization in Bloch's approximation resulted both in the same analytical expression for the magnon-excitation energy. The equivalence (at low-temperatures) of the transfer matrix (spin) and boson approach was discussed, as well as the role of the interlayer biquadratic coupling between different blocks constituting the Fibonacci sequences. Also, our approach allows the determination of the internal energy and calculation of the magnon contribution to the specific heat. It was clearly demonstrated that the magnon specific heat vanishes for T → 0. Our results are compared with the results of other authors.     

Multiple spectral window mirrors based on Fibonacci chains of dielectric layers

The unique properties of one-dimensional (1D) Fibonacci chains of dielectric layers are experimentally demonstrated and exploited for the design of new mirrors with multiple reflection spectral windows. The new mirror structures are simple, straightforward to make and enable a wide variety of multiple spectral window device performance to be achieved. By changing the thickness of the layers or the order of the Fibonacci chain, tens or even hundreds of windows can be obtained with the same approximate reflectivity over a very broad spectral region. These mirrors have numerous applications in photonics and optoelectronics.     

Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene

Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density functional theory (DFT) framework. The relative ease of formation of vacancy clusters and chain patterns is found to be energetically most favorable in hydrogenated silicene and germanene. F- and H-functionalized silicene and germanene are direct bandgap semiconducting with bandgap ranging between 0.1–1.9 eV, while O-functionalized monolayers are metallic in nature. By introducing various vacancy clusters and chain patterns in both silicene and germanene, the electronic and magnetic properties get modified in significant manner e.g. F- and H-functionalized silicene and germanene with hexagonal and rectangle vacancy clusters are non-magnetic semiconductors with modified bandgap values while pentagonal and triangle vacancy clusters induce metallicity and magnetic character in monolayers; hexagonal vacancy chain patterns induce direct-to-indirect gap transition while zigzag vacancy chain patterns retain direct bandgap nature of monolayers. Calculated STM topographical images show distinctly different characteristics for various type of vacancy clusters and chain patterns which may be used as electronic fingerprints to identify various vacancy patterns in silicene and germanene created during the process of functionalization.     

Electronic transport properties of silicon chains sandwiched between graphene electrodes: first-principles study

The effects of orientation and silicon chain length on the electronic transport properties for linear silicon chains sandwiched between two graphene electrodes are investigated by using non-equilibrium Green’s functions combined with density functional theory. Our results demonstrate that the conductance of single silicon chains can hardly be affected by its orientation, as there is negligible difference between the conductance of tilted and un-tilted chains, and the conductance is impacted greatly by the length of chains, i.e. the transmission coefficient is doubled for double chains. The equilibrium conductance of single silicon chains shows even-odd oscillating behavior, and its tendency decreases with the increase of the chain length. The non-equilibrium electronic transport properties for all types of chains are also calculated, and all current–voltage curves of silicon chains show a linear character. The frontier molecular orbitals, the total and projected density of states are used to analyse the electronic transport properties for all types of chains.     

Electronic transport properties of carbon chains between Au and Ag electrodes: A first-principles study

We report first-principles calculations of the current-voltage characteristic and the conductance of carbon-based molecular wires with different length capped with sulfur ends between two metallic electrodes made of different metals. The optimized molecular structure of carbon chain in the junction is presented on the structure of polyyne. The conductance of the polyyne wires shows oscillatory behavior depending on the number of carbon atoms (triple bonds). Current rectification is found and rectification direction presents inversion with the odd and even number of carbon atoms.     

Dynamical properties of three component Fibonacci quasicrystal

We present a real space renormalization group (RSRG) method to study the lattice dynamics of a three component Fibonacci (3CF) quasicrystal. Phonon dispersion relations corresponding to different models of this lattice are obtained. Some features of the phonon dispersion curves are compared with experiments on real quasicrystal. It is observed that the positions of the strongest Bragg peaks calculated analytically are in perfect agreement with our RSRG calculations. Received 23 October 2000 and Received in final form 11 January 2001