Related papers: Interaction of a CO molecule with a Pt monatomic w…
The zero bias conductance of quantum dots coupled to ferromagnetic leads is investigated. In the strong coupling regime, it is found that the conductance is a non-monotonic function of the angle between the magnetisation directions in the…
In this work, we investigate the relative importance of electronic and phononic energy dissipation during the molecular adsorption of CO on Cu(110). Initial sticking probabilities as a function of impact energy for CO impinging at normal…
We study the magnetic properties of cylindrical ferromagnetic core - antiferromagnetic shell nanowires using Monte Carlo simulations and a classical Heisenberg Hamiltonian in order to elucidate the impact of the oxidized shell on the…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
Electronic properties of metal-finite semiconducting carbon nanotube interfaces are studied as a function of the nanotube length using a self-consistent tight-binding theory. We find that the shape of the potential barrier depends on the…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
We investigate the distribution of the electron density and the potential in a quantum wire coupled to reservoirs, treating this structure as a unified quantum system and taking into account the Coulomb interaction of electrons. The…
We investigate the effects of spin-orbit interaction (SOI) on the exchange cotunneling through a spinful Coulomb blockaded quantum dot. In the case of zero magnetic field, Kondo effect is shown to take place via a Kramers doublet and the…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Very short quantum wires (quantum contacts) exhibit a conductance structure at a value of conductance close to $0.7 \times 2e^2/h$. It is believed that the structure arises due to the electron-electron interaction, and it is also related to…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
We show that engineering of tunnel barriers forming at the interfaces of a one-dimensional spin valve provides a viable path to a strong gate-voltage tunability of the magnetoresistance effect. In particular, we investigate theoretically a…
Spin-orbit coupling (SOC) is a key interaction in spintronics, allowing an electrical control of spin or magnetization and, vice versa, a magnetic control of electrical current. However, recent advances have revealed much broader…
Using density-functional theory calculations, the atomic and electronic structure of single-layer WS_2 attached to Zr and Co contacts are determined. Both metals form stable interfaces that are promising as contacts for injection of n-type…
We study electron mechanical coupling in a suspended carbon nanotube (CNT) quantum dot device. Electron spin couples to the flexural vibration mode due to spin-orbit coupling in the electron tunneling processes. In the weak coupling limit,…
The work presents the extended theoretical model of the electrical conductance in non-magnetic and magnetic nano-size point contacts. The developed approach describes diffusive, quasi-ballistic, ballistic and quantum regimes of the…
We studied the magnetic and transport properties of Co nanoparticles (NPs) being capped with varying amounts of Pt. Beside field and temperature dependent magnetization measurements we performed delta-M measurements to study the magnetic…
The sp3d5s*-spin-orbit-coupled atomistic tight-binding (TB) model is used for the electronic structure calculation of Si nanowires (NWs), self consistently coupled to a 2D Poisson equation, solved in the cross section of the NW. Upon…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…