相关论文: Hyperfine Interaction in USb2 Crystal

We calculate the microwave spectra of ultracold KRb alkali metal dimers, including hyperfine interactions and in the presence of electric and magnetic fields. We show that microwave transitions may be used to transfer molecules between…

A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…

The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory…

We have used a many-body model Hamiltonian to study the nature of the magnetic ground state of hetero-binuclear complexes involving rare-earth and copper ions. We have taken into account all diagonal repulsions involving the rare-earth 4f…

An influence of high magnetic fields on hyperfine interaction in the rare-earth ions with non-magnetic ground state (Van Vleck ions) is theoretically investigated for the case of $Tm^{3+}$ ion in axial symmetrical crystal electric field…

The aspect of the quasiparticle interaction of a local Fermi liquid, the impurity version of f$^2$-based heavy fermions, is studied by the Wilson numerical renormalization group method. In particular, the case of the f$^2$-singlet…

Hyperfine-structure constants of odd Ra$^{+}$ due to the interactions of nuclear magnetic dipole, electric quadrupole, and magnetic octupole moments with the electrons are investigated in the framework of relativistic coupled-cluster method…

Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…

Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are…

A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with…

Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and…

Control of hyperfine interactions is a fundamental requirement for quantum computing architecture schemes based on shallow donors in silicon. However, at present, there is lacking an atomistic approach including critical effects of…

Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…

The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…

High-energy-resolution core-level and valence-band photoelectron spectroscopic studies were performed for the heavy Fermion uranium compounds UGe2, UCoGe, URhGe, URu2Si2, UNi2Al3, UPd2Al3, and UPt3 as well as typical localized and itinerant…

We investigate the electronic structure of the highly anisotropic $\beta$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to…

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…

A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…

Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…

Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…