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Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…
We study theoretically the transport properties of a three-dimensional spin texture made from three orthogonal helices, which is essentially a lattice of monopole-antimonopole pairs connected by Skyrmion strings. This spin structure is…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
We use a cooled Scanning Probe Microscope (SPM) to electron motion in nanoscale devices. The charged tip of the SPM is raster scanned at a constant height above the surface as the conductance of the device is measured. The image charge…
The advent of milli-kelvin scanning tunneling microscopes (STM) with inbuilt magnetic fields has opened access to the study of magnetic phenomena with atomic resolution at surfaces. In the case of single atoms adsorbed on a surface, the…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
Scanning tunneling microscopy is the method of choice for characterizing charge density waves by imaging the variation in atomic-scale contrast of the surface. Due to the measurement principle of scanning tunneling microscopy, the…
Magneto-transport properties in hybrid magnetic tunnel junctions (MTJs) integrating self-assembled monolayers (SAMs) as tunnel barriers are critically influenced by spinterface effects, which arise from the electronic properties at…
The junction of a scanning tunneling microscope (STM) operating in the tunneling regime was irradiated with femtosecond laser pulses. A photo-excited hot electron in the STM tip resonantly tunnels into an excited state of a single molecule…
We analyze how a probing particle modifies the infrared electromagnetic near field of a sample. The particle, described by electric and magnetic polarizabilities, represents the tip of an apertureless scanning optical near-field microscope…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We study electron transport in nanojunctions in which an electron on a quantum dot or a molecule is interacting with an N-state local impurity, a harmonic ("Holstein") mode, or a two-state system ("spin"). These two models, the…
Scanning tunneling microscopes (STM) are used extensively for studying and manipulating matter at the atomic scale. In spite of the critical role of the STM tip, the control of the atomic-scale shape of STM tips remains a poorly solved…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Graphene grown by chemical vapour deposition is transferred on top of flat gold nanoislands and characterized by scanning tunnelling microscopy (STM) and atomic force microscopy (AFM). Graphene bubbles are formed with lateral dimensions…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…