Related papers: Calculation of hyperfine structure in Tm II
The Z-vector method in the relativistic coupled-cluster framework is used to calculate magnetic hyperfine structure constant ($A_J$) of alkali metals and singly charged alkaline earth metals in their ground state electronic configuration.…
Atomic quadrupole moments and hyperfine constants of the metastable $^2 D_{3/2, 5/2}$ states of Ca$^+$, Sr$^+$, Ba$^+$, Yb$^+$, and Hg$^+$ are calculated by the multiconfiguration Dirac-Hartree-Fock and relativistic…
The objective of this paper is to help shedding some light on the nature and the properties of the cold structures formed via thermal instability in the magnetized atomic interstellar medium. To this end, we searched for clumps formed in…
We carry out a microscopic analysis of the ground and excited states of the Na_8 metal cluster within the jellium model. We perform a series of configuration interaction calculations on a Hartree-Fock basis and construct eigenstates of the…
The relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) and the non-relativistic multiconfiguration Hartree-Fock (MCHF) methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
Motivated by recent experimental advances, including the ongoing development of an optical atomic clock in singly ionised radium, we perform a detailed theoretical characterisation of Ra+ and its lighter analogue, Ba+. Both ions are of…
We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of…
Recent progress in the spectroscopy of antiprotonic helium has allowed for measuring the separation between components of the hyperfine structure (HFS) of the (37,35) metastable states with an accuracy of 300 MHz, equivalent to a relative…
We present an ab initio method of calculation of isotope shift in atoms with a few valence electrons, based on the configuration-interaction calculation of energy. The main motivation for developing the method comes from the need to analyze…
$\textit{Ab initio}$ calculations of the parallel component of the magnetic dipole hyperfine structure (HFS) constant have been carried out for hydroxyl radical isotopologues ($^{16,17}$OH(D)) over the internuclear distance range $R \in…
We investigate electric quadrupole hyperfine structure constant ($B$) results in $^{135}$Ba$^+$ and $^{137}$Ba$^+$ and compare their ratios with the reported measurements of the ratio between the nuclear quadrupole moment ($Q$) values of…
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…
Theoretical prediction of the 2nd-order magnetic transition temperature (TM) used to be arduous. Here, we develop a first principle-based, fully automatic structure-to-TM method for two-dimensional (2D) magnets whose effective Hamiltonians…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the $2s^{2}…
Corrections of orders alpha^5 and alpha^6 are calculated in the hyperfine splittings of 1S and 2S - energy levels in the ion of muonic helium. The electron vacuum polarization effects, the nuclear structure corrections and recoil…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The emergence of complex modulated structures in the magnetization pattern of thin films is a well-established experimental phenomenology caused by the frustrating effects of competing interactions. Using a coarse-grained version of the…
We present a new approach to study the magnetic phase stability of magnetic overlayers on nonmagnetic substrates. The exchange integrals among magnetic atoms in the overlayer are estimated in the framework of the adiabatic approximation and…
A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.