Related papers: Modelling spin qubits in carbon peapods
The influence of a fullerene molecule trapped inside a single-wall carbon nanotube on resonant electron transport at low temperatures and strong polaronic coupling is theoretically discussed. Strong peak to peak fluctuations and anomalous…
We study spin relaxation and decoherence caused by electron-lattice and spin-orbit interaction and predict striking effects induced by magnetic fields $B$. For particular values of $B$, destructive interference occurs resulting in ultralong…
It has recently been recognized that the strong spin-orbit interaction present in solids can lead to new phenomena, such as materials with non-trivial topological order. Although the atomic spin-orbit coupling in carbon is weak, the…
We investigate linear and nonlinear transport in interacting single wall carbon nanotubes (SWCNTs) that are weakly attached to ferromagnetic leads. For the reduced density matrix of a SWCNT quantum dot, equations of motion which account for…
Carbon-based nanostructures possessing {\pi}-electron magnetism have attracted tremendous interest due to their great potential for nano spintronics. In particular, quantum chains with magnetic molecular units synthesized by on-surface…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through…
Spin electronic structure of graphene pi-states and Pt 5d-states for the Graphene/Pt interface has been investigated. Here, we report a large induced spin-orbit splitting (~70-100 meV) of graphene pi-states with formation of non-degenerated…
Two-dimensional carbon nitride materials have been the center of attention for their diverse usage in energy harvesting, environmental remediation and nanoelectronic applications. A broad range of utilities with decent synthetic…
Spin dependent electron transport measurements on graphene are of high importance to explore possible spintronic applications. Up to date all spin transport experiments on graphene were done in a semi-classical regime, disregarding quantum…
Structure of the spin-orbit coupling varies from material to material and thus finding the correct spin-orbit coupling structure is an important step towards advanced spintronic applications. We show theoretically that the curvature in a…
Hyperfine interaction (HF) is of key importance for the functionality of solid-state quantum information processing, as it affects qubit coherence and enables nuclear-spin quantum memories. In this work, we complete the theory of the basic…
Electronic structure and transport properties of the fullerene C$_{82}$ and the metallofullerene Gd@C$_{82}$ are investigated with density functional theory and the Landauer-Buttiker formalism. The ground state structure of Gd@C$_{82}$ is…
We investigate a new generation of fullerene nano-oscillators: a single-walled carbon nanotube with one buckyball inside with an operating frequency in the tens-of-gigahertz range. A quantitative characterization of energy dissipation…
The orbital and spin magnetic properties of iron inside transforming metallic and semiconducting 1D carbon nanotube hybrids are studied by means of local x-ray magnetic circular dichroism (XMCD) and bulk superconducting quantum interference…
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…
Saturation magnetization values close to the bulk have been reported for coated magnetite nanoparticles with organic acids. The mechanism of this effect is not yet understood. Here we show that a previously proposed rationalization in Nano…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…