Electron density distribution in Si and Ge using multipole, maximum entropy method and pair distribution function analysis

Abstract

The local, average and electronic structure of the semiconducting materials Si and Ge has been studied using multipole, maximum entropy method (MEM) and pair distribution function (PDF) analyses, using X-ray powder data. The covalent nature of bonding and the interaction between the atoms are clearly revealed by the two-dimensional MEM maps plotted on (1 0 0) and (1 1 0) planes and one-dimensional density along [1 0 0], [1 1 0] and [1 1 1] directions. The mid-bond electron densities between the atoms are 0.554 e/Å 3 and 0.187 e/Å 3 for Si and Ge respectively. In this work, the local structural information has also been obtained by analyzing the atomic pair distribution function. An attempt has been made in the present work to utilize the X-ray powder data sets to refine the structure and electron density distribution using the currently available versatile methods, MEM, multipole analysis and determination of pair distribution function for these two systems.

Pressure-induced changes in the electron density distribution in α-Ge near the α-β transition

“…18 Therefore, the information on electron density distribution (EDD) is very useful in the characterization of the chemical bonds. However, the EDD data for Ge are currently limited to ambient pressure only [19][20][21][22] and no pressure dependence of EDD is available.…”

Structure of Vanadium-Doped Zinc Oxide, Zn1–XVxO

“…The MEM electron densities compiled from the experimental information are used for the visualization of the 3D electron density using the software VESTA (Koichi Momma and Fujio Izumi, Japan) [40]. The MEM electron density studies for various systems such as Na, V, Si, GaAs, Ge, etc., have already been reported elsewhere [41][42][43][44][45].…”

Comparison of electronic structure of as grown and solar grade silicon samples

“…Several reports on the electron den sity studies of various materials have been reported such as semiconductors like GaAs [14] ZnTe [15], flu orides like CaF 2 [16], LiF, NaF [17], and intermetallic compound like MnHg [18] using MEM. PDF analysis of samples of elemental Si and Ge has been reported by Saravanan et al [9]. Other studies based on the PDF analysis were also reported [10,19,20].…”

“…In a work done by Saravanan et. al., [9] the mid bond density of silicon is found to be 0.554 e/Å 3 .…”