Related papers: Tilt-angle landscapes and temperature dependence o…
We study thermal and electrical transport in metals and superconductors near a quantum phase transition where antiferromagnetic order disappears. The same theory can also be applied to quantum phase transitions involving the loss of certain…
We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Thermoelectric conductance of Dirac materials and in particular zero modes reveals the effect of topology .Weyl semimetals with a boundary at z = 0 give rise to chiral zero modes with- out backscattering resulting in a significant…
It was observed in recent experiments that the current-voltage characteristics (IV) of BPDN-DT (bipyridyl- dinitro- oligophenylene- ethynylene- dithiol) can be switched in a very controlled manner between "on" and "off" traces by applying a…
We present a many-body calculation for the conductance of a conducting bridge of a simple hydrogen molecule between $Pt$ electrodes.The experimental results showed that the conductance $G=dI/dV$ has the maximum value near the quantum unit…
We report electronic transport measurements of single-molecule transistor devices incorporating bipyridyl-dinitro oligophenylene-ethynylene dithiol (BPDN-DT), a molecule known to exhibit conductance switching in other measurement…
Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…
The temperature dependence of exchange bias properties are studied in polycrystalline $ \mathrm{BiFeO_3} / \mathrm{Ni_{81}Fe_{19}} $ bilayers, for different $ \mathrm{BiFeO_3} $ thicknesses. Using a field cooling protocol, a non-monotonic…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
We explore the thermoelectric transport properties of a coexistence topological semimetal, characterized by the presence of both a pair of Weyl points and a nodal ring in the quantum limit. This system gives rise to complex Landau bands…
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this…
We consider the properties of the type II Weyl semimetals at low temperatures basing on the particular tight - binding model. In the presence of electric field directed along the line connecting the Weyl points of opposite chirality the…
We study dc conductivity of a Weyl semimetal with uniaxial anisotropy (Fermi velocity ratio $\xi= v_\bot/v_\parallel\neq1$) considering the scattering of charge carriers by a wide class of impurity potentials, both short- and long-range. We…
Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…
In order to separate electronic and phonon mechanisms of thermal transport in high temperature superconducting Bi2212, we measured thermal conductivity of single crystals of Y-doped Bi2212, an insulating analogue of pure Bi2212, in the…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
The thermal chiral anomaly is a new mechanism for thermal transport that occurs in Weyl semimetals (WSM). It is attributed to the generation and annihilation of energy at Weyl points of opposite chirality. The effect was observed in the…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…