Related papers: Modelling spin qubits in carbon peapods
We investigate the total spin in an individual single-wall carbon nanotube quantum dot with various numbers of electrons in a shell by using the ratio of the saturation currents of the first steps of Coulomb staircases for positive and…
We observed in superconducting (Tl,Rb)2Fe4Se5 spin-wave branches that span an energy range from 6.5 to 209 meV. Spin dynamics are successfully described by a Heisenberg localized spin model whose dominant in-plane interactions include only…
We theoretically investigate the hyperfine-induced decoherence in a pair of spin-cluster qubits, consisting of two exchange-coupled heterometallic wheels. We identify two distinct regimes in the decoherence of intermolecular entanglement…
Using the Kane-Mele-Hubbard model in the unrestricted mean field approximation, the effect of spin-orbit coupling, as an intrinsic parameter, and an in-plane transverse electric field, as an external parameter, on the electronic and…
By means of density functional theory (DFT) calculations (with and without inclusion of spin-orbit (SO) coupling) we present a detailed study of the electronic structure and corresponding microscopic Hamiltonian parameters of Na2IrO3. In…
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…
We propose a microscopic theory of superconductivity for systems with strong electron correlations such as cuprates in the framework of the extended Hubbard model where the intersite Coulomb repulsion and electron-phonon interaction are…
The spintronic properties of curved nanostructures derived from two-dimensional topological insulators (2DTI's) are explored theoretically with density functional theory-based (DFT) calculations and tight-binding models. We show that curved…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We consider electron states in n-p double quantum dots defined in a semiconducting carbon nanotube (CNT) by an external potential. We describe formation of extended single-electron orbitals originating from the conduction and valence bands…
We solve the quantum-mechanical antiferromagnetic Heisenberg model with spins positioned on vertices of the truncated icosahedron using the density-matrix renormalization group (DMRG). This describes magnetic properties of the undoped…
We study the exchange interaction between two hole-spin qubits in a double quantum dot setup in a silicon nanowire in the presence of magnetic and electric fields. Based on symmetry arguments we show that there exists an effective spin that…
Spin accumulation is a crucial but imprecise concept in spintronics. In metal-based spintronics it is characterized in terms of semiclassical distribution functions. In semiconductors with a strong spin-orbit coupling the spin accumulation…
We performed studies of coherent electronic transport through a single walled carbon nanotube. In the calculations multiple scattering on the contacts and interference processes were taken into account. Conductance is a composition of…
The magnetic properties of carbon materials are at present the focus of an intense research effort in physics, chemistry and materials science due to their potential applications in spintronics and quantum computations. Although the…
The magnetic ground state of the quasi-one-dimensional spin-1 antiferromagnetic chain is sensitive to the relative sizes of the single-ion anisotropy ($D$) and the intrachain ($J$) and interchain ($J'$) exchange interactions. The ratios…
Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
We investigate the electronic properties of MXenes by three bands tight-binding model of \d_{z^2} , \d_{xy} , and \d_{x^2-y^2} orbitals. The three corresponding bands touch each other at high symmetry K point in the case of absence of…
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We…