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Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds

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Main Authors: Boudia, I. Merad, Ali Hussain, Reshak, Prof. Dr., Ouahrani, Tarik, Bentalha, Z.
Other Authors: maalidph@yahoo.com
Format: Article
Language:English
Published: American Institute of Physics 2014
Subjects:
Atoms in Molecules
Topological analysis
Electron density measurement
Optical properties
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/34681
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spelling my.unimap-346812014-05-23T07:11:19Z Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds Boudia, I. Merad Ali Hussain, Reshak, Prof. Dr. Ouahrani, Tarik Bentalha, Z. maalidph@yahoo.com Atoms in Molecules Topological analysis Electron density measurement Optical properties Link to publisher's homepage at http://www.aip.org/ The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B 2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit cell are systematically calculated. What makes these compounds most interesting is a rich collection of B-O long-distance bond paths. We focus on the study of the asymmetric bonds and basins forming the anisotropic B2O5 groups in these compounds. B2O5 shows transferable contributions to the crystal, with long bond paths. We relate these observations to the strong behavior, which favorites its application to the second harmonic generation field. Wherefore, the analyses of bonding and related optical properties as well as the multipole moments of the CaBi2B 2O7 compounds are predicted for the first time. CaBi 2B2O7 exhibits some uniaxial dielectric anisotropy resulting in a strong birefringence. We also report calculations of the complex second-order optical susceptibility dispersion for the principal tensor components and evaluate their intra-and inter-band contributions. 2014-05-23T07:11:19Z 2014-05-23T07:11:19Z 2013-02 Article Journal of Applied Physics, vol. 113(8), 2013, pages 1-10 0021-8979 http://scitation.aip.org/content/aip/journal/jap/113/8/10.1063/1.4792733 http://dspace.unimap.edu.my:80/dspace/handle/123456789/34681 en American Institute of Physics
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Atoms in Molecules
Topological analysis
Electron density measurement
Optical properties
spellingShingle Atoms in Molecules
Topological analysis
Electron density measurement
Optical properties
Boudia, I. Merad
Ali Hussain, Reshak, Prof. Dr.
Ouahrani, Tarik
Bentalha, Z.
Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
description Link to publisher's homepage at http://www.aip.org/
author2 maalidph@yahoo.com
author_facet maalidph@yahoo.com
Boudia, I. Merad
Ali Hussain, Reshak, Prof. Dr.
Ouahrani, Tarik
Bentalha, Z.
format Article
author Boudia, I. Merad
Ali Hussain, Reshak, Prof. Dr.
Ouahrani, Tarik
Bentalha, Z.
author_sort Boudia, I. Merad
title Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
title_short Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
title_full Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
title_fullStr Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
title_full_unstemmed Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
title_sort density functional theory calculation of the optical properties and topological analysis of the electron density of mbi2b 2o7 (m = ca,zn) compounds
publisher American Institute of Physics
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/34681
_version_ 1643797506228748288
score 13.214268

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