000			a
999			_c16734 _d16734
003			OSt
005			20220617160905.0
008			220617b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_916648 _aGalav, K. L.
245			_aElastic properties and zone centre frequencies of Cu2O by LCAO method
250			_aVol.57(12), Dec
260			_aNew Delhi _bCSIR _c2019
300			_a918-922p.
520			_aThe 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	_94642 _aHumanities and Applied Science
700			_916649 _aPaliwal, S. S.
773	0		_tIndian journal of pure & applied physics (IJPAP) _x0019-5596 _dNew Delhi CSIR-NISCAIR
856			_uhttp://nopr.niscpr.res.in/bitstream/123456789/52771/1/IJPAP%2057%2812%29%20918-922.pdf _yClick here
942			_2ddc _cAR