Elastic properties and zone centre frequencies of Cu2O by LCAO method (Record no. 16734)

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fixed length control field a
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control field OSt
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20220617160905.0
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fixed length control field 220617b xxu||||| |||| 00| 0 eng d
040 ## - CATALOGING SOURCE
Original cataloging agency AIKTC-KRRC
Transcribing agency AIKTC-KRRC
100 ## - MAIN ENTRY--PERSONAL NAME
9 (RLIN) 16648
Author Galav, K. L.
245 ## - TITLE STATEMENT
Title Elastic properties and zone centre frequencies of Cu2O by LCAO method
250 ## - EDITION STATEMENT
Volume, Issue number Vol.57(12), Dec
260 ## - PUBLICATION, DISTRIBUTION, ETC.
Place of publication, distribution, etc. New Delhi
Name of publisher, distributor, etc. CSIR
Year 2019
300 ## - PHYSICAL DESCRIPTION
Pagination 918-922p.
520 ## - SUMMARY, ETC.
Summary, etc. The elastic properties and the phonon frequencies at the Brillouin zone centre have been investigated for the cubic cuprous oxide. The calculations under the framework of density functional theory have been carried out by deploying the periodic linear combination of atomic orbitals method. After settling the crystal structure the elastic constants have been determined. The absolute values of elastic constants are well in agreement with the experimental reports. The vibrational frequencies at the centre of the Brillouin zone are classified as the Raman and Infrared active modes and compared with the available experimental data. The contribution of vibrational modes to the Gibbs free energy, entropy and heat capacity has also been found.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
9 (RLIN) 4642
Topical term or geographic name entry element Humanities and Applied Science
700 ## - ADDED ENTRY--PERSONAL NAME
9 (RLIN) 16649
Co-Author Paliwal, S. S.
773 0# - HOST ITEM ENTRY
Title Indian journal of pure & applied physics (IJPAP)
International Standard Serial Number 0019-5596
Place, publisher, and date of publication New Delhi CSIR-NISCAIR
856 ## - ELECTRONIC LOCATION AND ACCESS
URL http://nopr.niscpr.res.in/bitstream/123456789/52771/1/IJPAP%2057%2812%29%20918-922.pdf
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          School of Engineering & Technology School of Engineering & Technology Archieval Section 2022-06-17 2022-0813 2022-06-17 2022-06-17 Articles Abstract Database
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