相关论文: Modelling spin qubits in carbon peapods

A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…

For coherent electron spins, hyperfine coupling to nuclei in the host material can either be a dominant source of unwanted spin decoherence or, if controlled effectively, a resource allowing storage and retrieval of quantum information. To…

Electrons in atoms possess both spin and orbital degrees of freedom. In non-relativistic quantum mechanics, these are independent, resulting in large degeneracies in atomic spectra. However, relativistic effects couple the spin and orbital…

Hyperfine interactions, magnetic interactions between the spins of electrons and nuclei, in graphene and related carbon nanostructures are studied. By using a combination of accurate first principles calculations on graphene fragments and…

We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…

We present an ab initio study of spin dependent transport in armchair carbon nanotubes with transition metal adsorbates, iron or vanadium. We neglect the effect of tube curvature and model the nanotube by graphene with periodic boundary…

Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…

We calculate the static longitudinal polarizability of single-wall carbon nanotubes in the long wavelength limit taking into account spin-orbit effects. We use a four-orbital orthogonal tight-binding formalism to describe the electronic…

We develop an effective tight-binding Hamiltonian for spin-orbit (SO) interaction in bent carbon nanotubes (CNT) for the electrons forming the $\pi$ bonds between the nearest neighbor atoms. We account for the bend of the CNT and the…

The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…

The spin of a single electron in a suspended carbon nanotube can be read out by using its coupling to the nano-mechanical motion of the nanotube. To show this, we consider a single electron confined within a quantum dot formed by the…

We consider relaxation of an electron spin in a nanotube quantum dot due to its coupling to flexural phonon modes, and identify a new spin-orbit mediated coupling between the nanotube deflection and the electron spin. This mechanism…

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu…

The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…

A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…

Nanoscale semiconductors with isolated spin impurities have been touted as promising materials for their potential use at the intersection of quantum, spin, and information technologies. Electron paramagnetic resonance (EPR) studies of…

We study spin-orbit proximity effects in an armchair (4,4) carbon nanotube on the Pt(111) surface. By employing first-principles calculations, we show that the Dirac cone of the metallic nanotube is altered due to strong hybridization with…

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…

We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density functional scheme for calculation of the exchange integrals in the non-collinear spin configurations in the generalized…