Related papers: Hyperfine Interaction in USb2 Crystal
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
On the basis of quasipotential method in quantum electrodynamics we calculate corrections of order $\alpha^5$ and $\alpha^6$ to hyperfine structure of S-wave energy levels of muonic deuterium. Relativistic corrections, effects of vacuum…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
Electrons in a two-dimensional semiconducting heterostructure interact with nuclear spins via the hyperfine interaction. Using a a Kondo lattice formulation of the electron-nuclear spin interaction, we show that the nuclear spin system…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Hyperfine structures of $^{211}$Fr due to the interactions of magnetic dipole ($\mu$), electric quadrupole ($Q$) and magnetic octupole ($\Omega$) moments with the electrons are investigated using the relativistic coupled-cluster (RCC)…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
Using the real-space Hartree Fock approximation, the magnetic phase diagram of a five-orbital Hubbard model for the iron-based superconductors is studied varying the electronic density $n$ in the range from 5 to 7 electrons per transition…
First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…
The Nitrogen-Vacancy (NV) center in diamond has attractive properties for a number of quantum technologies that rely on the spin angular momentum of the electron and the nuclei adjacent to the center. The nucleus with the strongest…
We use spectrally-resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic LEDs. Using layered devices based on Bphen/MTDATA -- a well-known…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
This paper is an overview of some recent work done on the double perovskites. We discuss the physics of selected double perovskite compounds emphasizing the relevant interactions and resulting observable phenomena such as the magnetic order…
To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of…
We report density functional calculations addressing the electronic structure and magnetic properties of delafossite PdCrO2. We find substantial magnetic interactions in the c-axis direction as well as beyond first nearest neighbors…
We introduce a formalism to compute the neutron magnetic form factor Fm(q) within a first-principles Density Functional Theory (DFT) + Dynamical Mean Field Theory (DMFT). The approach treats spin and orbital interactions on the same footing…
In this work, we calculate the hyperfine-structure constants of the $^{45}$Sc$^{+}$ ion using a relativistic hybrid approach that combines configuration-interaction and coupled-cluster singles-and-doubles methods. Magnetic-dipole and…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…