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<strong>Elastic properties and zone centre frequencies of Cu2O by LCAO method</strong>

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Title Statement <strong>Elastic properties and zone centre frequencies of Cu2O by LCAO method</strong>
 
Added Entry - Uncontrolled Name Galav, K.L. ; Department of Pure and Applied Physics, University of Kota, Kota-324005
Paliwal, S.S. ; Department of Physics, Mohanlal Sukhadia University, Udaipur-313001
Maurya, V ; Department of Physics, Mohanlal Sukhadia University, Udaipur-313001
Sharma, G ; Department of Pure and Applied Physics, University of Kota, Kota-324005
Joshi, K.B. ; Department of Physics, Mohanlal Sukhadia University, Udaipur-313001
UGC, New Delhi; MHRD, Govt. of India.
 
Uncontrolled Index Term condensed matter physics
LCAO method; Elastic properties; Vibration frequencies; Cuprous oxide
 
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.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2020-04-26 11:14:53
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/25558
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 57, ##issue.no## 12 (2019): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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