Related papers: Hyperfine Interaction in USb2 Crystal
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Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
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The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a dual character of the 5f electrons, some…
Using density functional theory calculations, we have investigated the interactions between hydrogen molecules and metalloporphyrins. A metal atom such as Ca or Ti is introduced for incorporation in the central N$_4$ cavity. Within local…
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Advances in laser spectroscopy of superheavy ($Z>100$) elements enabled determination of the nuclear moments of the heaviest nuclei, which requires high-precision atomic calculations of the relevant hyperfine structure (HFS) constants.…
The magnetic susceptibility and magnetization of two new layered S=1/2 Heisenberg antiferromagnets with moderate exchange are reported. The two isostructural compounds, (2-amino-5-chloropyridinium)2CuBr4 ((5CAP)2CuBr4) and…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…
Nuclear structure corrections of orders $Z\alpha\, E_F$ and $(Z\alpha)^2 E_F$ are calculated for the hyperfine splitting of the muonic deuterium. The obtained results disagree with previous calculations and lead to a $5\,\sigma$…
We analytically calculate the nuclear-spin interactions of a single electron confined to a carbon nanotube or graphene quantum dot. While the conduction-band states in graphene are p-type, the accordant states in a carbon nanotube are…
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We analyze a metal-dielectric structure composed of a silicon nanoparticle coupled to a stack of split-ring resonators, and reveal the possibility of optically-induced antiferromagnetic response of such a hybrid meta-molecule with a…
Hybridized nuclear and electron spin excitation in a MnCO$_3$ crystal, a weakly-anisotropic antiferromagnet, has been investigated. In this material, the hyperfine interaction is strong enough to form a nuclear spin wave. We measure the…
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)…
The quantum resonances of an atom possessing a single valence electron which shows hyperfine interaction with the nucleus is investigated in the presence of a three dimensional magnetic quadrupole field. Particular emphasis is put on the…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example:…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…