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The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
Fullerene functionalized carbon nanotubes -- NanoBuds -- form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the…
The effect of substrate bias and surface gate voltage on the low temperature resistivity of a Si-MOSFET is studied for electron concentrations where the resistivity increases with increasing temperature. This technique offers two degrees of…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
We study the thermoelectric transport coefficients of a one-dimensional (1D) electron waveguide connected to one and then two off-channel cavities, in the presence of dephasing phonons. The model system is that of a linear chain described…
We study the non-equilibrium transport properties of fully (exactly) screened Kondo quantum dots subject to a finite bias voltage or a finite temperature. Firstly, we calculate the Fermi-liquid coefficients of the conductance for models…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
The topological singularity of the Bloch states close to the Fermi level significantly enhances nonlinear electric responses in topological semimetals. Here, we systematically characterize this enhancement for a large class of topological…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
We investigate the electronic structure of FeTe(0.6)Se(0.4) employing high resolution photoemission spectroscopy and ab initio band structure calculations. Fe 2p core level and the valence band spectra exhibit signature of strong electron…
We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…
We investigate the low-energy properties of (quasi) helical and fractional helical Luttinger liquids. In particular, we calculate the Drude peak of the optical conductivity, the density of states, as well as charge transport properties of…
Phase change alloys are used for non-volatile random access memories exploiting the conductivity contrast between amorphous and metastable, crystalline phase. However, this contrast has never been directly related to the electronic band…
We have studied quantum wires using the Green's function technique and the density-functional theory, calculating the electronic structure and the conductance. All the numerics are implemented using the finite-element method with a…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
The transport properties of nanostructured systems are deeply affected by the geometry of the effective connections to metallic leads. In this work we derive a conductance expression for interacting systems whose connectivity geometries do…
Heterointerfaces of SrTiO$_{3}$ with other transition metal oxides make up an intriguing family of systems with a bounty of coexisting and competing physical orders. Some examples, such as LaAlO$_{3}$/SrTiO$_{3}$, support a high carrier…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Low temperature scanning tunneling spectroscopy of HfNiSn shows a V^m(m < 1) zero bias anomaly around the Fermi level. This local density of states with a fractional power law shape is well known to be a consequence of electronic…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…