Related papers: Interaction of a CO molecule with a Pt monatomic w…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
The interaction between a particle's spin and momentum -- known as spin-orbit (SO) coupling -- is the cornerstone of modern spintronics. In Bose-Einsten condensates of ultracold atoms, SO coupling can be implemented and precisely controlled…
We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates to induce a significant perturbation of the surface…
Motivated by recent theoretical and experimental advances in quantum simulations using alkaline earth(AE) atoms, we put forward a proposal to detect the Kondo physics in a cold atomic system. It has been demonstrated that the intrinsic…
Molecular devices, as future electronics, seek low-resistivity contacts for the energy saving. At the same time, the contacts should intensify desired properties of tailored electronic elements. In this work, we focus our attention on two…
Magnetic Tunnel Junctions whose basic element consists of two ferromagnetic electrodes separated by an insulating non-magnetic barrier have become intensely studied and used in non-volatile spintronic devices. Since ballistic tunnel of…
A single Co atom adsorbed on Cu(111) or on ferromagnetic Co islands is contacted with non-magnetic W or ferromagnetic Ni tips in a scanning tunneling microscope. When the Co atom bridges two non-magnetic electrodes conductances of 2e^2/h…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
We have characterized the vertical transport properties of epitaxial layered structures composed of Pr$_{0.7}$Ca$_{0.3}$MnO$_{3}$ (PCMO) sandwiched between SrRuO$_{3}$ (SRO) bottom electrode and several kinds of top electrodes such as SRO,…
We study the quantum interference effects induced by the Aharonov-Casher phase in asymmetrically confined two-dimensional electron and heavy-hole ring structures systems taking into account the electrically tunable spin-orbit (SO)…
We discuss the conductance of a molecular bridge between mesoscopic electrodes supporting low-dimensional transport and bearing an internal structure. As an example for such nanoelectrodes we assume semi-infinite (carbon) nanotubes. In the…
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
Effects of spin-orbit coupling (SOC) on metal-Mott insulator transition (MMIT) and spin exchange physics (SEP) of two-component Fermi gases in two-dimension half-filling square optical lattices are investigated. In the frame of Kotliar and…
Ballistic spin transport, through periodically stubbed waveguides, is studied in the presence of a weak spin-orbit interaction (SOI) and the resulting subband mixing. By an appropriate choice of the waveguide length and of the stub…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…