Application of maximum entropy method for the study of electron density distribution in SrS, BaS and PuS using powder X-ray data

Abstract

A study of the electronic structure of the three sulphides, SrS, BaS and PuS has been carried out in this work, using the powder X-ray intensity data from JCPDS powder diffraction data base. The statistical approach, MEM (maximum entropy method) is used for the analysis of the data for the electron density distribution in these materials and an attempt has been made to understand the bonding between the metal atom and the sulphur atom. The mid-bond electron density is found to be maximum for PuS among these three sulphides, being 0.584 e/A3 at 2.397 A. SrS is found to have the lowest electron density at the mid-bond (0.003 e/A3) at 2.118 A from the origin leaving it more ionic than the other two sulphides studied in this work. The two-dimensional electron density maps on (100) and (110) planes and the one-dimensional profiles along the bonding direction [111] are used for these analyses. The overall and individual Debye-Waller factors of atoms in these systems have also been studied and analyzed. The refinements of the observed X-ray data were carried out using standard softwares and also a routine written by the author