24 research outputs found
Radiative and interelectronic-interaction corrections to the hyperfine splitting in highly charged B-like ions
The ground-state hyperfine splitting values of high-Z boronlike ions are
calculated. Calculation of the interelectronic-interaction contribution is
based on a combination of the 1/Z perturbation theory and the large-scale
configuration-interaction Dirac-Fock-Sturm method. The screened QED corrections
are evaluated utilizing an effective screening potential approach. Total
hyperfine splitting energies are presented for several B-like ions of
particular interest: {}^{45}Sc{}^{16+}, {}^{57}Fe{}^{21+}, {}^{207}Pb{}^{77+},
and {}^{209}Bi{}^{78+}. For lead and bismuth the experimental values of the 1s
hyperfine splitting are employed to improve significantly the theoretical
results by reducing the uncertainty due to the nuclear effects.Comment: 12 pages, 2 figures, 3 table
Hyperfine splitting in heavy ions with the nuclear magnetization distribution determined from experiments on muonic atoms
The hyperfine splitting in hydrogenlike Bi, Tl, and
Tl is calculated with the nuclear magnetization determined from
experimental data on the hyperfine splitting in the corresponding muonic atoms.
The single-particle and configuration-mixing nuclear models are considered. The
QED corrections are taken into account for both electronic and muonic atoms.
The obtained results are compared with other calculations and with experiment.Comment: 8 pages, 5 tables, accepted for publication in Nuclear Instruments
and Methods in Physics Research
Electronic and structural properties of superconducting MgB, CaSi and related compounds
We report a detailed study of the electronic and structural properties of the
39K superconductor \mgbtwo and of several related systems of the same family,
namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which
include zone-center phonon frequencies and transport properties, are performed
within the local density approximation to the density functional theory, using
the full-potential linearized augmented plane wave (FLAPW) and the
norm-conserving pseudopotential methods. Our results indicate essentially
three-dimensional properties for these compounds; however, strongly
two-dimensional -bonding bands contribute significantly at the Fermi
level. Similarities and differences between \mgbtwo and \bebtwo (whose
superconducting properties have not been yet investigated) are analyzed in
detail. Our calculations for \mgalbtwo show that metal substitution cannot be
fully described in a rigid band model. \casitwo is studied as a function of
pressure, and Be substitution in the Si planes leads to a stable compound
similar in many aspects to diborides.Comment: Revised version, Phys.Rev.B in pres
Electronic Structure, Electron-Phonon Coupling, and Multiband Effects in MgB2
We review the current situation in the theory of superconducting and
transport properties of MgB2. First principle calculations of of the electronic
structure and electron-phonon coupling are discussed and compared with the
experiment. We also present a brief description of the multiband effects in
superconductivity and transport, and how these manifest themselves in MgB2. We
also mention some yet open questions.Comment: Physica C, in pres
Detailed electronic structure studies on superconducting MgB and related compounds
In order to understand the unexpected superconducting behavior of MgB
compound we have made electronic structure calculations for MgB and closely
related systems. Our calculated Debye temperature from the elastic properties
indicate that the average phonon frequency is very large in MgB compared
with other superconducting intermetallics and the exceptionally high in
this material can be explained through BCS mechanism only if phonon softening
occurs or the phonon modes are highly anisotropic. We identified a
doubly-degenerate quasi-two dimensional key-energy band in the vicinity of
along -A direction of BZ which play an important role in
deciding the superconducting behavior of this material. Based on this result,
we have searched for similar kinds of electronic feature in a series of
isoelectronic compounds such as BeB, CaB, SrB, LiBC and
MgBC and found that MgBC is one potential material from the
superconductivity point of view. There are contradictory experimental results
regarding the anisotropy in the elastic properties of MgB ranging from
isotropic, moderately anisotropic to highly anisotropic. In order to settle
this issue we have calculated the single crystal elastic constants for MgB
by the accurate full-potential method and derived the directional dependent
linear compressibility, Young's modulus, shear modulus and relevant elastic
properties. We have observed large anisotropy in the elastic properties. Our
calculated polarized optical dielectric tensor shows highly anisotropic
behavior even though it possesses isotropic transport property. MgB
possesses a mixed bonding character and this has been verified from density of
states, charge density and crystal orbital Hamiltonian population analyses
Probing the nuclide 180W for neutrinoless double-electron capture exploration
The mass difference of the nuclides 180W and 180Hf has been measured with the
Penning-trap mass spectrometer SHIPTRAP to investigate 180W as a possible
candidate for the search for neutrinoless doubleelectron capture. The Q-value
was measured to 143.20(27)keV. This value in combination with the calculations
of the atomic electron wave functions and other parameters results in a
half-life of the 0+ \rightarrow 0+ ground-state to ground-state double-electron
capture transition of approximately 5\cdot10E27 years/^2
The Energetics of Li Off-Centering in KLiTaO; First Principles Calculations
KLiTaO (KLT) solid solutions exhibit a variety of
interesting physical phenomena related to large displacements of Li-ions from
ideal perovskite A-site positions. First-principles calculations for KLT
supercells were used to investigate these phenomena. Lattice dynamics
calculations for KLT exhibit a Li off-centering instability. The energetics of
Li-displacements for isolated Li-ions and for Li-Li pairs up to 4th neighbors
were calculated. Interactions between nearest neighbor Li-ions, in a Li-Li
pair, strongly favor ferroelectric alignment along the pair axis. Such Li-Li
pairs can be considered "seeds" for polar nanoclusters in KLT.
Electrostriction, local oxygen relaxation, coupling to the KT soft-mode, and
interactions with neighboring Li-ions all enhance the polarization from Li
off-centering. Calculated hopping barriers for isolated Li-ions and for nearest
neighbor Li-Li pairs are in good agreement with Arrhenius fits to experimental
dielectric data.Comment: 14 pages including 10 figures. To Physical Review B. Replaced after
corrections due to referees' remark
QED Effects in Heavy Few-Electron Ions
Accurate calculations of the binding energies, the hyperfine splitting, the
bound-electron g-factor, and the parity nonconservation effects in heavy
few-electron ions are considered. The calculations include the relativistic,
quantum electrodynamic (QED), electron-correlation, and nuclear effects. The
theoretical results are compared with available experimental data. A special
attention is focused on tests of QED in a strong Coulomb field.Comment: 28 pages, 6 tables, 5 figure