Investigation on the stability, mechanism and electronic properties of rutile TiO2 via first-principle calculations

Through first-principles calculations, the structural stability, electrical properties, and mechanical characteristics of TiO 2 in the P 4 2 / mcm space group under varying external pressures were explored. The dynamical and elastic stability of TiO 2 with P 4 2 / mcm space group are evaluated based on calculated results of phonon dispersion curves and elastic constants. Furthermore, the evaluation of the theoretical elastic modulus, derived through the stress-strain method, reveals a notable anisotropic characteristic in the TiO 2 structure. In light of the ideal strength values ascertained through a range of strain conditions, coupled with the two-dimensional electron localization function maps pertinent to various pivotal structural models, the fundamental mechanism that dictates the mechanical properties of the TiO 2 structure has been pinpointed. Meanwhile, the contributions of oxygen (O) and titanium (Ti) atoms to the conduction and valence bands in the band structure of TiO 2 have been systematically analyzed. The results of the research will aid in exploring the inherent mechanical and electrical properties of TiO 2 compounds.