DFT study of structural, electronic, thermo-elastic properties and plausible origin of superconductivity due to quantum degenerate states in LaTiO3

Abstract

In this paper, computations based on generalized gradient approximations were carried out to investigate the structural, electronic and thermo-elastic properties of LaTiO3 within the frame work of Density Functional Theory. In structural properties, the ground state structural parameters have been found to be in good agreement with those cited in recent literature. For electronic properties, in-depth analysis of quantum degenerate electronic states of LaTiO3 have been explained on the grounds of Projected Density of States. Elastic properties corresponds to anisotropy, elastic moduli’s, phase stability, elastic wave velocities, thermal stability and Debye temperature were calculated and elaborated that has not yet been found in literature. In this observation, LaTiO3 exhibited ductile nature and physically stable indirect bandgap semiconductor behavior with quasi metallic nature near Fermi level due to La-Ti degenerate states. Moreover, longitudinal mode of vibration is observed to be maximum along [100] direction than transverse mode of vibration. A plausible reason of superconductivity may arise in LaTiO3 below Debye temperature.