Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods

Abstract

=We present electronic and structural parameters for bulk rutile (TiO,) determined by means of different theoretical methods, namely, the periodic Hartree-Fock approach, subsequent post-Hartree-Fock density functional correlation correction, and a linearcombination-of-atomic-orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen-core ireatment, and all-electron calculations are investigated. 0 1996 John Wiley & Sons, Inc.

Mechanical stability of TiO2polymorphs under pressure:ab initiocalculations

“…Furthermore, in combination with the results in table 3, one can easily check that the inequality 1 3 (c 12 + 2c 13 ) < B 0 < 1 3 (2c 11 + c 33 ) for the bulk modulus is also fulfilled. For the cubic forms pyrite and fluorite, the calculated B 0 data are somewhat low compared to LCAO-HF calculations [1,45,46]. Although the bulk modulus for the fluorite phase is overestimated compared to experiment [15], it is well below the remarkably high B 0 = 395 GPa as reported recently by Swamy and Muddle [47].…”

Li and Na Diffusion in TiO2 from Quantum Chemical Theory versus Electrochemical Experiment

“…Whereas semiempirical and density-functional methods early on were applied to the solid state, especially in the discipline of solid state physics, ab initio calculations were not applied in a larger scale until the late 1980s and increasingly in the 1990s. Some examples include Al 2 O 3 , Li 2 O, Na 2 O and K 2 O, LiOH·H 2 O, the TiO 2 rutile , and anatase 13 phases, C-doped Si, Li-doped NiO, and bulk WO 3 …”

First-principles calculations for elastic properties of rutile TiO 2 under pressure

“…[30] d) Obtained from LCAO-LDA AE method. [31] e) Obtained from LCAO-HF AE method. [32] f) Obtained from PW-LDA SC method.…”