Electronic Properties of Strained Si/Ge Core-Shell Nanowires

We investigated the electronic properties of strained Si/Ge core-shell nanowires along the [110] direction using first principles calculations based on density-functional theory. The diameter of the studied core-shell wire is up to 5 nm. We found the band gap of the core-shell wire is smaller than that of both pure Si and Ge wires with the same diameter. This reduced band gap is ascribed to the intrinsic strain between Ge and Si layers, which partially counters the quantum confinement effect. The external strain is further applied to the nanowires for tuning the band structure and band gap. By applying sufficient tensile strain, we found the band gap of Si-core/Ge-shell nanowire with diameter larger than ~3 nm experiences a transition from direct to indirect gap.Comment: 4 figure

Diagrammatic quantum field formalism for localized electrons

We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in powers of overlap integrals of single-particle orbitals. This method gives intuitive and practical rules for writing down the expansion to arbitrary order of overlap, and can be applied to any spin configuration and to any dimension. Its applicability for systems with well localized electrons has been illustrated with examples, including the two-dimensional Wigner crystal and spin-singlets in the low-density electron gas.Comment: 13 pages, 0 figure

Lattice Green's function for crystals containing a planar interface

Flexible boundary condition methods couple an isolated defect to a harmonically responding medium through the bulk lattice Green's function; in the case of an interface, interfacial lattice Green's functions. We present a method to compute the lattice Green's function for a planar interface with arbitrary atomic interactions suited for the study of line defect/interface interactions. The interface is coupled to two different semi-infinite bulk regions, and the Green's function for interface-interface, bulk-interface and bulk-bulk interactions are computed individually. The elastic bicrystal Green's function and the bulk lattice Green's function give the interaction between bulk regions. We make use of partial Fourier transforms to treat in-plane periodicity. Direct inversion of the force constant matrix in the partial Fourier space provides the interface terms. The general method makes no assumptions about the atomic interactions or crystal orientations. We simulate a screw dislocation interacting with a $(10\bar{1}2)$ twin boundary in Ti using flexible boundary conditions and compare with traditional fixed boundary conditions results. Flexible boundary conditions give the correct core structure with significantly less atoms required to relax by energy minimization. This highlights the applicability of flexible boundary conditions methods to modeling defect/interface interactions by \textit{ab initio} methods

Non-Fermi liquid signatures in the Hubbard Model due to van Hove singularities

When a van-Hove singularity is located in the vicinity of the Fermi level, the electronic scattering rate acquires a non-analytic contribution. This invalidates basic assumptions of Fermi liquid theory and within perturbative treatments leads to a non-Fermi liquid self-energy and transport properties.Such anomalies are shown to also occur in the strongly correlated metallic state. We consider the Hubbard model on a two-dimensional square lattice with nearest and next-nearest neighbor hopping within the single-site dynamical mean-field theory. At temperatures on the order of the low-energy scale $T_0$ an unusual maximum emerges in the imaginary part of the self-energy which is renormalized towards the Fermi level for finite doping. At zero temperature this double-well structure is suppressed, but an anomalous energy dependence of the self-energy remains. For the frustrated Hubbard model on the square lattice with next-nearest neighbor hopping, the presence of the van Hove singularity changes the asymptotic low temperature behavior of the resistivity from a Fermi liquid to non-Fermi liquid dependency as function of doping. The results of this work are discussed regarding their relevance for high-temperature cuprate superconductors.Comment: revised version, accepted in Phys.Rev.

Elusive electron-phonon coupling in quantitative analyses of the spectral function

We examine multiple techniques for extracting information from angle-resolved photoemission spectroscopy (ARPES) data, and test them against simulated spectral functions for electron-phonon coupling. We find that, in the low-coupling regime, it is possible to extract self-energy and bare-band parameters through a self-consistent Kramers-Kronig bare-band fitting routine. We also show that the effective coupling parameters deduced from the renormalization of quasiparticle mass, velocity, and spectral weight are momentum dependent and, in general, distinct from the true microscopic coupling; the latter is thus not readily accessible in the quasiparticle dispersion revealed by ARPES.Comment: A high-resolution version can be found at http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/KKBF.pd

Nonlocal spectral properties of disordered alloys

A general method is proposed for calculating a fully k-dependent, continuous, and causal spectral function A(k,E) within the recently introduced nonlocal version of the coherent-potential approximation (NLCPA). The method involves the combination of both periodic and anti-periodic solutions to the associated cluster problem and also leads to correct bulk quantities for small cluster sizes. We illustrate the method by investigating the Fermi surface of a two-dimensional alloy. Dramatically, we find a smeared electronic topological transition not predicted by the conventional CPA.Comment: 17 pages, 5 figures, Submitted to: J. Phys.: Condens. Matter Editorial receipt 25 May 200

A topological charge selection rule for phase singularities

We present an study of the dynamics and decay pattern of phase singularities due to the action of a system with a discrete rotational symmetry of finite order. A topological charge conservation rule is identified. The role played by the underlying symmetry is emphasized. An effective model describing the short range dynamics of the vortex clusters has been designed. A method to engineer any desired configuration of clusters of phase singularities is proposed. Its flexibility to create and control clusters of vortices is discussed.Comment: 4 pages, 3 figure

Kinks: Fingerprints of strong electronic correlations

The textbook knowledge of solid state physics is that the electronic specific heat shows a linear temperature dependence with the leading corrections being a cubic term due to phonons and a cubic-logarithmic term due to the interaction of electrons with bosons. We have shown that this longstanding conception needs to be supplemented since the generic behavior of the low-temperature electronic specific heat includes a kink if the electrons are sufficiently strongly correlatedComment: 4 pages, 1 figure, ICM 2009 conference proceedings (to appear in Journal of Physics: Conference Series

Bosonic versus fermionic pairs of topological spin defects in monolayered high-T_c superconductors

The energy associated with bosonic and fermionic pairs of topological spin defects in doped antiferromagnetic quantum spin-1/2 square lattice is estimated within a resonating valence bond scenario, as described by a t-t'-J-like model Hamiltonian, plus a t-perpendicular, responsible of a three-dimensional screening of the electrostatic repulsion within the bosonic pairs. For parameters appropriate for monolayered high-T_c superconductors, both fermionic and bosonic pairs show x^2-y^2 symmetry. We find a critical value of doping such that the energy of the bosonic pairs goes below twice the energy of two fermionic pairs at their Fermi level. This finding could be related to the onset of high-T_c superconductivity.Comment: 10 pages, 6 figures. To be published in Phys. Rev.