Ab initio prediction of elastic and thermal properties of cubic TiO2

Structural and mechanical properties of alkali hydrides investigated by the first-principles calculations and principal component analysis

“…The generalized gradient correction (GGA) considers the reliability of the total energy on both the electron density and its gradient. GGA habitually improves the structural parameters of the material [23]. As it is seen in Table 1, the difference between the calculated lattice constants and other available experimental or theoretical values is larger than 0.3%, and the bulk modulus values of LiH, NaH, KH, RbH and CsH respectively deviate by about +4.4%, +17.6%, +2.4%, +15.0%, and +26.1%.…”

“…It is related to the measurement of the material to resist shear. [23], it is generally equal to 1/3 for ductile materials and less than 1/3 for brittle materials [34]. Young's modulus and Poisson's ratio are related to the bulk modulus and the shear modulus through the following expressions [33];…”

Phase transitions and mechanical stability of TiO2 polymorphs under high pressure

“…We can see that these calculated results provide useful complementary data to experiments. Hence, cubic TiO 2 has been widely studied theoretically, including structural [40], elastic [40][41][42], electronic [51,52], optical [51], thermal [40,53,54] properties and phase transition [54,55].…”

First principles calculations on structural, elastic, acoustic and optical properties of fluorite phase TiO2 under pressure

“…Under pressure,°uorite is a more stable phase than the pyrite. 9 Recent papers on the structural, mechanical and thermal properties of°uorite cubic TiO 2 , and the elastic and structural properties of cubic TiO 2 using full potential linearized augmented plane wave method 10 and plane wave basis pseudopotential method, 11 report results close to the experimentally synthesized cubic TiO 2 . Titanium dioxide possesses good chemical and physical properties, [12][13][14] and has many useful applications such as in memory devices, solar cells, hard materials and photocatalysis.…”