Analysis of polarizabilities of alkali halides using Narayan-Ramaseshan repulsive potential

The repulsive potential in ionic crystals recently proposed by Narayan and Ramaseshan (NR) can be expressed as the sum of the contributions from the individual ions. In the present paper we show that using this repulsive potential it is possible to divide the polarizability arising from the relative displacement of ions into its ionic constituents. NR have also derived the ionic radii in alkali halides which we have used to estimate the electronic polarizabilities of ions with the help of polarizability-radius cube relation. The electronic polarizabilities of alkali and halogen ions thus evaluated show a good agreement with those deduced from the experimental refraction data.     

Electronic polarizabilities and sizes of ions in alkaline earth halides and alkali chalcogenides

An analysis of the electronic polarizabilities and sizes of ions in the crystals of alkaline earth halides and alkali chalcogenides has been performed using a relation between polarizability and ionic radius. The electronic polarizabilities and sizes of ions are calculated using the free state data reported by Pauling. The quantities obtained in the present study are found to vary from crystal and crystal, thus showing the deviations from the additivity rule. The results are discussed and compared with those obtained by other investigators.     

Non-radiative electronic capture rates by a halide vacancy in alkali halides

We treat non-radiative electronic capture rates induced by the non-adiabatic perturbation operator with corresponding transition probabilities. Therefore a dynamical electronic wavefunction is evaluated. By coupling the electron to dressed phonon modes, which connect the local optical mode to the acoustic phonons, exact energy balance in the transition probabilities is possible. The Franck-Condon-Integrals arising there are thermal averaged analytically. The method is applicable to transitions between two discrete electronic levels as well as band to discrete level transitions. Numerical results are given.     

Relationship between thermoluminescence and X-ray induced luminescence in alkali halides

The wavelength spectra of thermoluminescence and X-ray induced luminescence in pure and divalent cation doped alkali halides, in the temperature range LNT—RT has been studied. The more important conclusion is that the wavelength spectra in both cases are very similar. This allows a new point of view to be presented on thermoluminescence mechanisms.     

Interrelation between the capillary and thermal properties of alkali halides

The nucleation-fluctuation approach was applied to analyze the correlation of the thermal and capillary properties of chemical compounds. A semiempirical relation between these properties of alkali halides was obtained.     

Dislocation damping in alkali halides

In the amplitude independent region the dislocation damping is attributed to either phonon-drag (Granato-Lücke theory) or to the compensating charge-cloud surrounding electrically charged dislocations (Robinson-Birnbaum theory). The experimental results for the dependence of the damping on temperature, frequency and dislocation charge are compared with the two theories. Since it is found that in some cases it is necessary to include both forms of damping, a more complete theory is developed which includes both terms.

In the amplitude dependent region the dislocation damping was thought to be due to the dislocations breaking away from pinning points or breaking through the compensating charge-cloud. Using the piezoelectric defect results for electrically charged dislocation in KCl the force-displacement hysteresis loop for the moving dislocations is determined together with the force-displacement curves for dislocations assuming phonon and charge-cloud damping. These results are found to be inconsistent with the “break away” models for amplitude dependence but instead to be consistent with the restoring force due to an elliptical compensation charge cloud, with a size proportional to the square root of the dislocation charge.     

Exciton states in alkali halides

Recent experiments based on modulation spectroscopy have shown that it is possible to detect exciton levels in alkali halides up to n = 4. Therefore we worked out numerical calculations in order to predict the whole exciton series in KI and RbI. In our calculations the deep exciton levels are treated by considering the actual hole-electron interaction, whereas the effective mass approximation is used for the shallow exciton levels. The direct and exchange terms of the hole-electron interaction have been evaluated by performing three and four center integrals, the Wannier wave functions appearing in such integrals being approximated by suitable gaussian expansions of atomic orbitals.It is shown that by allowing the exciton state to extend up to 42 shells of neighbors it is possible to predict the exciton levels up to n = 2, the n = 3, 4 excitons being accounted for by the effective mass approximation. Similar computations performed for excitons in solid rare gases were found in excellent agreement with the experimental data and confirmed the reliability of our method.     

Muon radiolysis in alkali halides

In order to shed new light on the initial loss of muon spin polarization, or socalled missing fraction, which is commonly observed in non-metallic solids, we have studied muon-induced excitation in various alkali halides by measuring the luminescences associated with the radiative decay of the self-trapped excitons (STE). The result strongly suggests that the spin-exchange interaction between muonium and muon radiolysis products including STE's causes fast muon depolarization in those materials.     

A resonance of the electronic polaron appearing in the optical absorption of alkali halides

Excited states (scattering states) of free and bound electronic polarons in non metals are introduced and investigated in the continuum approximation. It is suggested that transitions to these states might lead to prominent resonances in the optical absorption at energies approximately twice the bandgap energy. A shift towards higher energies of the corresponding resonances in the energy loss function is calculated. Such resonances and the predicted shift are found in the experimental data for alkali halides; previously they have generally been attributed to plasma excitations. Limitations of the present model, due to the continuum approximation, (and related to the oscillator strength of the transitions) are discussed. The electronic polaron coupling constant a is calculated and tabulated for a number of alkali halides.     

Atomic hydrogen and muonium in alkali halides

Atomic hydrogen can be trapped at interstitial and substitutional cation and anion sites in alkali halides. The geometrical structure of these defects was established by electron nuclear double resonance (ENDOR). From the analysis of the ENDOR spectra also detailed information was obtained on the electronic structure. In this article the major experimental and theoretical results for atomic hydrogen in several alkali halides are briefly reviewed. Special emphasis is given to the isotope effects upon replacing hydrogen by deuterium. The nature of the dynamical hyperfine and superhyperfine interactions is discussed. Its magnitude to be expected for muonium is estimated. Recent results on muonium centres are discussed on the basis of the knowledge about the hydrogen centres.     

Relationship between solid state parameters and melting parameters for alkali halides

In the present communication we report some interesting relationships found between solid state parameters and melting parameters for alkali halides. Values of the melting temperatures and relative changes in volume after melting are found to exhibit systematic trend of variation with the Phillips ionicity parameter defining the amount of fractional ionic character. An empirical analysis is presented for determining the nearest-neighbour distances in alkali halide melts. The predictions made in the present work are shown to be consistent with available X-ray diffraction measurements.     

Defects induced melting in alkali halides

In the present paper we study the pressure dependence of melting of NaCl and CsCl crystals. A formulation has been presented for the pressure dependence of melting temperature on the basis of the vacancy model using the expression for the pressure dependence of the volume of Schottky defects from the Roy-Roy equation of state. Values of pressure derivatives of melting temperature have been calculated at elevated pressures to determine the rate of change of melting temperature with increase in pressures using the data of vacancy formation energy and effective volume of Schottky defects. The vacancy model revised in the present study takes into account the variation of bulk modulus with pressure, whereas in the Ksiazek and Gorecki model, it was treated constant. Results for pressure derivative of melting temperature are calculated for the solids under study. The melting curves have also been obtained and found to compare well with results based on molecular dynamics simulation and experimental data reported in recent literature.