Elastic properties and zone centre frequencies of Cu2O by LCAO method

Abstract

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.