On the anharmonic vibrations in crystalline silicon

Saravanan, R.; Mohanlal, S. K.; Netaji, M.

doi:10.1002/crat.2170300118

Cited by 2 publications

(1 citation statement)

References 21 publications

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“…Several results for MEM analysis have been given in our earlier papers, i.e., Saravanan et al 1994;1995;2007;Israel et al 2003;2004. The MEM is one of the appropriate methods in which the concept of entropy is introduced to handle the uncertainty in the electron density distribution properly.…”

Section: Mem Refinementmentioning

confidence: 99%

X-Ray Characterization of Ag Impurities in Na1-xAgxCl

Ali¹,

Rani

Ramachandran

2008

DDF

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The alkali halide Na1-xAgxCl, with two different compositions (x = 0.03 and 0.10), was studied with regard to the Ag impurities in terms of the bonding and electron density distribution. X-ray single crystal data sets have been used for the purpose. The present analysis focused on the electron density distribution and hence the interaction between the atoms is clearly revealed by maximum entropy method (MEM) and multipole analyses. The bonding in these systems has been studied using two-dimensional MEM electron density maps on the (100) and (110) planes and onedimensional electron density profiles along the [100], [110] and [111] directions. The mid-bond electron densities between atoms in these systems are found to be 0.175 e/Å3 and 0.183 e/Å3, respectively, for Na0.97Ag0.03Cl and Na0.90Ag0.10Cl. Multipole analysis of the structure has been performed for these two systems, with respect to the expansion/contraction of the ion involved.

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Section: Mem Refinementmentioning

confidence: 99%

X-Ray Characterization of Ag Impurities in Na1-xAgxCl

Ali¹,

Rani

Ramachandran

2008

DDF

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

Ramachandran¹,

Ali²,

Israel

2008

Pramana - J Phys

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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.

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On the anharmonic vibrations in crystalline silicon

Cited by 2 publications

References 21 publications

X-Ray Characterization of Ag Impurities in Na<sub>1-x</sub>Ag<sub>x</sub>Cl

X-Ray Characterization of Ag Impurities in Na<sub>1-x</sub>Ag<sub>x</sub>Cl

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

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