43 research outputs found
Lattice Distortions Around a Tl+ Impurity in NaI:Tl+ and CsI:Tl+ Scintillators. An Ab Initio Study Involving Large Active Clusters
Ab initio Perturbed Ion cluster-in-the-lattice calculations of the impurity
centers NaI:Tl+ and CsI:Tl+ are pressented. We study several active clusters of
increasing complexity and show that the lattice relaxation around the Tl+
impurity implies the concerted movement of several shells of neighbors. The
results also reveal the importance of considering a set of ions that can
respond to the geometrical displacements of the inner shells by adapting
selfconsistently their wave functions. Comparison with other calculations
involving comparatively small active clusters serves to assert the significance
of our conclusions. Contact with experiment is made by calculating absorption
energies. These are in excellent agreement with the experimental data for the
most realistic active clusters considered.Comment: 7 pages plus 6 postscript figures, LaTeX. Submmited to Phys, Rev.
Ab Initio Calculation of the Lattice Distortions induced by Substitutional Ag- and Cu- Impurities in Alkali Halide Crystals
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na,
K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active
clusters with 179 ions embedded in the surrounding crystalline lattice are
considered in order to describe properly the lattice relaxation induced by the
introduction of substitutional impurities. In all the cases considered, the
lattice distortions imply the concerted movement of several shells of
neighbors. The shell displacements are smaller for the smaller anion Cu-, as
expected. The study of the family of rock-salt alkali halides (excepting CsF)
allows us to extract trends that might be useful at a predictive level in the
study of other impurity systems. Those trends are presented and discussed in
terms of simple geometric arguments.Comment: LaTeX file. 8 pages, 3 EPS pictures. New version contains
calculations of the energy of formation of the defects with model clusters of
different size
Structural and Electronic Properties of Small Neutral (MgO)n Clusters
Ab initio Perturbed Ion (PI) calculations are reported for neutral
stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures
was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full
geometrical relaxation was considered. Correlation corrections were included
for all cluster sizes using the Coulomb-Hartree-Fock (CHF) model proposed by
Clementi. The results obtained compare favorably to the experimental data and
other previous theoretical studies. Inclusion of correlaiotn is crucial in
order to achieve a good description of these systems. We find an important
number of new isomers which allows us to interpret the experimental magic
numbers without the assumption of structures based on (MgO)3 subunits. Finally,
as an electronic property, the variations in the cluster ionization potential
with the cluster size were studied and related to the structural isomer
properties.Comment: 24 pages, LaTeX, 7 figures in GIF format. Accepted for publication in
Phys. Rev.
Calculation of The Band Gap Energy and Study of Cross Luminescence in Alkaline-Earth Dihalide Crystals
The band gap energy as well as the possibility of cross luminescence
processes in alkaline-earth dihalide crystals have been calculated using the ab
initio Perturbed-Ion (PI) model. The gap is calculated in several ways: as a
difference between one-electron energy eigenvalues and as a difference between
total energies of appropriate electronic states of the crystal, both at the HF
level and with inclusion of Coulomb correlation effects. In order to study the
possibility of ocurrence of cross luminescence in these materials, the energy
difference between the valence band and the upmost core band for some
representative crystals has been calculated. Both calculated band gap energies
and cross luminescence predictions compare very well with the available
experimental results.Comment: LaTeX file containing 8 pages plus 1 postscript figure. Final version
accepted for publication in The Journal of the Physical Society of Japan. It
contains a more complete list of references, as well as a more detailed
comparison with previous theoretical investigations on the subjec
Compressibility of the high-pressure rocksalt phase of ZnO
We report the results of a combined experimental and theoretical investigation on the stability and the volume behavior under hydrostatic pressure of the rocksalt (B1) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the ZnOB1 phase are performed using the ab initio perturbed ion method and the local and nonlocal approximations to the density-functional theory. After the pressure induced transition from the wurtzite phase, we have found that a large fraction of the B1 high-pressure phase is retained when pressure is released. The metastability of this ZnO polymorph is confirmed through the theoretical evaluation of the Hessian eigenvalues of a nine-parameter potential energy surface. This allows us to treat the experimental and theoretical pressure-volume data on an equal basis. In both cases, we have obtained values of the bulk modulus in the range of 160–194 GPa. For its zero-pressure first derivative, the experimental and theoretical data yield a value of 4.4±1.0. Overall, our results show that the ZnOB1 phase is slightly more compressible than previously reported
Nonlinear interference in a mean-field quantum model
Using similar nonlinear stationary mean-field models for Bose-Einstein
Condensation of cold atoms and interacting electrons in a Quantum Dot, we
propose to describe the original many-particle ground state as a one-particle
statistical mixed state of the nonlinear eigenstates whose weights are provided
by the eigenstate non-orthogonality. We search for physical grounds in the
interpretation of our two main results, namely, quantum-classical nonlinear
transition and interference between nonlinear eigenstates.Comment: RevTeX (pdfLaTeX), 7 pages with 5 png-figures include
Electronic deformation density maps for manganese and chromium hexafluoride ions
Electronic deformation density maps for a variety of octahedral transition-metal fluorides have been computed with the aim of discussing different aspects of the metal-fluoride bond. Orbital mechanisms such as symmetry adaptation, radial expansion, and covalency are illustrated. The variation of the deformation density plots with the metal-fluoride distance, in manganese hexafluoride, and with the metallic ionization, in four chromium hexafluorides, are presented and discussed in connection with the shape of the corresponding nuclear potentials. Also, the electron relocalization associated with the electronic transition known as 10Dq is analyzed by means of a density-difference map