Related papers: Structure properties of even-even actinides
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
The hyperfine structure constants of the lowest $s$ and $p_{1/2}$ states of superheavy elements Z=119 and Z= 120$^+$ are calculated using {\em ab initio} approach. Core polarization and dominating correlation effects are included to all…
The relativistic mean-field effective interaction with density-dependent meson-nucleon couplings DD-ME1 is tested in the calculation of deformed nuclei. Ground-state properties of six isotopic chains ($60\le Z \le 70$) in the region of…
The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When…
Within the relativistic Hartree-Fock-Bogoliubov (RHFB) theory, the structure properties of Carbon isotopes are systematically studied. In order to reproduce the experiment data, we take the finite-range Gogny D1S with a strength factor $f$…
We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS),…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
A multi-configuration mixing approach built on essentially complex, symmetry-projected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out…
Equilibrium states for geodesic flows over closed rank 1 manifolds were studied recently by Burns, Climenhaga, Fisher and Thompson. For sufficiently regular potentials, it was shown that if the singular set does not carry full pressure then…
We theoretically investigate equal-mass spin-balanced two-component Fermi gases in which pairs of atoms with opposite spins interact via a short-range isotropic model potential. We probe the distinction between two-dimensional and…
The structure and dynamics of the actinide atoms from U to Lr is probed through the electron elastic scattering total cross sections (TCSs) calculated using Regge pole analysis. The crucial Regge trajectories probe electron attachment at…
A precise study within variational approach of the basic properties of the three-particle spectrum and structure functions with Gaussian potential near the critical coupling constant of interaction where the Efimov effect takes place is…
Ground-state properties of even-even nuclei with $8\le Z\le120$ from the proton drip line to the neutron drip line have been investigated using the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) with the density…
The evolution of the nuclear shapes along the triaxial landscape is studied in the Pt isotopic chain using the selfconsistent Hartree-Fock-Bogoliubov approximation based on the Gogny interaction. In addition to the parametrization D1S, the…
Ground-state properties of spherical even-even nuclei $14\leq Z \leq 28$ and $N=18,20,22$ are described in the framework of Relativistic Hartree Bogoliubov (RHB) theory. The model uses the NL3 effective interaction in the mean-field…
We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab-initio band structure from which correlation effects are computed via…
We study proton-neutron pairing correlations within the Hartree-Fock-Bogoliubov (HFB) framework using Gogny-type energy density functionals. By allowing for proton-neutron mixing in the quasi-particle transformation, both isovector ($T=1$)…
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
By using a relativistic linear augmented-plane-wave method, we clarify energy band structure and the Fermi surfaces of recently synthesized thorium compound ThRhIn$_5$. We find several cylindrical Fermi surface sheets, which are similar to…