相关论文: Hyperfine Interactions in USb2 Crystal
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
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…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Collisions with chemically inert atoms or molecules change the hyperfine coupling of an alkali-metal atom through the hyperfine-shift interaction. This interaction is responsible for the pressure shifts of the microwave resonances of…
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…
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…
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.…
Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…
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…
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…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
Density functional theory methods are applied to investigate the properties of the new superconductor $\beta$-YbAlB$_4$ and its polymorph $\alpha$-YbAlB$_4$. We utilize the generalized gradient approximation + Hubbard U (GGA+U) approach…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
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…
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances…
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…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
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…