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Electron Momentum Density and Phase Transition in ZnS
Joint Authors
Mishra, M. C.
Sharma, G.
Sharma, B. K.
Munjal, N.
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-06-20
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
The electron momentum density distribution and phase transition in ZnS are reported in this paper.
The calculations are performed on the basis of density functional theory (DFT) based on the linear combination of atomic orbitals (LCAO) method.
To compare the theoretical Compton profile, the measurement on polycrystalline ZnS has been made using a Compton spectrometer employing 59.54 keV gamma rays.
The spherically averaged theoretical Compton profile is in agreement with the measurement.
On the basis of equal valence-electron-density Compton profiles, it is found that ZnS is less covalent as compared to ZnSe.
The present study suggests zincblende (ZB) to rocksalt (RS) phase transition at 13.7 GPa.
The calculated transition pressure is found in good agreement with the previous investigations.
American Psychological Association (APA)
Munjal, N.& Mishra, M. C.& Sharma, G.& Sharma, B. K.. 2013. Electron Momentum Density and Phase Transition in ZnS. Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-464877
Modern Language Association (MLA)
Munjal, N.…[et al.]. Electron Momentum Density and Phase Transition in ZnS. Journal of Theoretical Chemistry No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-464877
American Medical Association (AMA)
Munjal, N.& Mishra, M. C.& Sharma, G.& Sharma, B. K.. Electron Momentum Density and Phase Transition in ZnS. Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-464877
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-464877