Study of mechanisms of formation of X-ray emission bands in crystals by the density functional method: The Mg <Emphasis Type="Italic">L</Emphasis><Subscript>2,3</Subscript> bands in metal and in MgO

Using the density functional method in the pseudopotential approximation, we calculate the probabilities of X-ray emission transitions and shapes of the L _2,3 X-ray emission bands of Mg in crystals of metallic magnesium and monoxide MgO. We have paid special attention to the study of mechanisms by which these bands were formed; therefore, along with the total intensities, we determine the partial s- and d-contributions. In addition, the intensities of the L _2,3 bands of Mg have been separated into contributions from direct (intra-atomic) transitions and charge-transfer crossover transitions. We show that an unexpectedly large contribution of partial d-transitions in magnesium oxide is caused by crossover transitions of electrons of valence states of ligands to the core 2p-level of Mg, i.e., charge-transfer transitions. In metallic magnesium, the contribution of these transitions proved to be insignificant. An appreciable contribution of crossover transitions has also been revealed in s-contributions of X-ray emission bands. To estimate the calculation accuracy, we have compared the shapes of theoretical spectra with the shapes of experimental L _2,3 X-ray emission bands of Mg.     

Reply to “photon emission from sputtered atoms — The observation of apparent local thermodynamic equilibrium in the excitation” by R.J. MacDonald,R.F. Garrett and P.J. Martin

Specific adsorption of anions on crystal faces of gold is related to the superficial atomic structure. For the iodide ion analysis of the admittance-potential curves for 13 different crystallographic orientations of the three main zones of the stereographic triangle is done. Empirical correlations are established between surface structure and the morphology of the admittance curves.