相关论文: Accurate hyperfine couplings for C59N
Synthesis of highly $^{13}$C isotope enriched azafullerene, C$_{59}$N embedded in C$_{60}$ is reported. $^{13}$C enriched fullerenes, produced with the Kr\"{a}tschmer-Huffmann process, were subject to a N$_{2}$ discharge that produces…
The study of hyperfine interactions in optically excited fullerenes has recently acquired importance within the context of nuclear spin entanglement for quantum information technology. We here report a first-principles pseudopotential study…
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…
Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying $\pi$ magnetism. Our prototype structures include both benzenoid ([$n$]triangulenes and a…
We present an all-electron calculation of the hyperfine parameters for conduction electrons in Si, showing that: (i) all parameters scale linearly with the spin density at a $^{29}$Si site; (ii) the isotropic term is over 30 times larger…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
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…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
We evaluate free-induction decay for the transverse components of a localized electron spin coupled to a bath of nuclear spins via the Fermi contact hyperfine interaction. Our perturbative treatment is valid for special (narrowed) bath…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
Understanding (and controlling) hyperfine interactions in semiconductor nanostructures is important for fundamental studies of material properties as well as for quantum information processing with electron, hole, and nuclear-spin states.…
We obtained the spectral function of very high quality natural graphite single crystals using angle resolved photoelectron spectroscopy (ARPES). A clear separation of non-bonding and bonding bands and asymmetric lineshape are observed. The…
We discuss the possibility of superconductivity in graphene taking into account both electron-phonon and electron-electron Coulomb interactions. The analysis is carried out assuming that the Fermi energy is far away from the Dirac points,…
The CeMIn_5 heavy fermion compounds have attracted enormous interest since their discovery six years ago. These materials exhibit a rich spectrum of unusual correlated electron behavior, and may be an ideal model for the high temperature…
A simple and efficient method to treat nuclear pairing correlations within a simple Hartree-Fock--plus-BCS description is proposed and discussed. It relies on the fact that the intensity of pairing correlations depends crucially on level…
Collective excitations of coupled electron-phonon systems are calculated for both monolayer and bilayer graphene, taking into account the non-perturbative Coulomb coupling between electronic excitations in graphene and the substrate…
We demonstrate the strong coupling of a quantum dot and a graphene spherical shell coating it. Our simulations are the exact solutions of 3D Maxwell equations. Interaction produces sharp hybrid modes, even when the two are off-resonant,…
The discovery of ideal spin-1/2 kagome antiferromagnets Herbertsmithite and Zn-doped Barlowite represents a breakthrough in the quest for quantum spin liquids (QSLs), and nuclear magnetic resonance (NMR) spectroscopy plays a prominent role…