Electron density distribution and bonding in ZnSe and PbSe using maximum entropy method (MEM)

The study of electronic structure of materials and bonding is an important part of material characterization. The maximum entropy method (MEM) is a powerful tool for deriving accurate electron density distribution in crystalline materials using experimental data. In this paper, the attention is focu...

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Bibliographic Details
Published in:Bulletin of materials science 2006-04, Vol.29 (2), p.107-114
Main Authors: Syed Ali, K. S., Saravanan, R., Israel, S., Rajaram, R. K.
Format: Article
Language:English
Subjects:
Algorithms
Bonding
Chemical bonds
Covalence
Density distribution
Diffraction
Electron density
Electron density profiles
Electronic structure
Electrons
Lead selenides
Maximum entropy method
Plasma
Thermodynamic properties
X ray powder diffraction
Zinc selenides
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Summary:The study of electronic structure of materials and bonding is an important part of material characterization. The maximum entropy method (MEM) is a powerful tool for deriving accurate electron density distribution in crystalline materials using experimental data. In this paper, the attention is focused on producing electron density distribution of ZnSe and PbSe using JCPDS X-ray powder diffraction data. The covalent/ ionic nature of the bonding and the interaction between the atoms are clearly revealed by the MEM maps. The mid bond electron densities between atoms in these systems are found to be 0.544 e/Å3 and 0–261 e/Å3, respectively for ZnSe and PbSe. The bonding in these two systems has been studied using two-dimensional MEM electron density maps on the (100) and (110) planes, and the one-dimensional electron density profiles along [100], [110] and [111] directions. The thermal parameters of the individual atoms have also been reported in this work. The algorithm of the MEM procedure has been presented.
ISSN:0250-4707
0973-7669
DOI:10.1007/BF02704601