Abstract
<title>Abstract</title> <p> Density functional theory (DFT) has been used to examine the structural, electronic, thermophysical, mechanical, and elastic properties of LaTiO <sub>3</sub> and the quasi-harmonic Debye model has been used to account for high temperatures. The equilibrium lattice constant, bulk modulus and its pressure derivative for LaTiO <sub>3</sub> are determined. For the exchange correlation potential, the generalized gradient approximation (GGA) in the Perdew, Burke and Ernzerhof (PBE) scheme was used. The computed lattice constant was found to be in agreement with the available experimental and theoretical results. We have presented the results of the electronic band structure, density of states and charge densities. According to the electronic structure, the material is metallic in nature. These findings agree favourably with both the available experimental data and earlier theoretical works. The thermodynamic properties, including the Grüneisen parameter, specific heats, and thermal expansion coefficient, have been examined for the entire pressure range of 0 GPa and temperature range of 0 to 1073 K. The elastic constants were also calculated and used to determine mechanical properties like Young's modulus (Y), the shear modulus (G), Poisson's ratio (σ) and the anisotropic factor (A). </p>