A study on the vibrational frequencies, elastic properties and sound velocities of vanadium spinel oxides AV2O4(A = Mn, Fe and Zn) short-range non-Coulomb potential theoretical model

Abstract

Owing to the fact of the AB(2)O(4)spinel oxide's chemical and thermal stability, and other intriguing properties make them suitable candidate materials for many applications, including chemical looping and catalytic reactions. To do our investigations, a short-range non-Coulomb potential theoretical model is used to calculate the zone-centre, elastic constants, infrared phonon mode frequencies, Raman phonon mode frequencies, velocities of the sound wave along the highly symmetric three crystallographic-axes and Debye temperature of the vanadium spinel oxides AV(2)O(4)(A = Mn, Fe and Zn). The preliminary results of our calculations show that the interaction in the second neighbour (V-O) is much stronger than the interaction of the first neighbour (A-O). Moreover, from the analysis of the obtained results of elastic constants, the nature of the studied vanadium spinels are found to be ductile.