Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide

Abstract

Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Within the framework of the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn-Sham equation and the equation giving the ground state charge density in terms of the wave functions of the occupied states. Our calculated band structure shows that there is significant O2p-Ti3d hybridization in the valence bands. These bands are well separated from the conduction bands by an indirect band gap of 2.95 eV, from Γ to R. Consequently, this work predicts that rutile TiO2 is an indirect band gap material, as all other gaps from our calculations are larger than 2.95 eV. We found a slightly larger, direct band gap of 3.05 eV, at the Γ point, in excellent agreement with experiment. Our calculations reproduced the peaks in the measured conduction and valence bands densities of states, within experimental uncertainties. We also calculated electron effective mass. Our structural optimization led to lattice parameters of 4.65 Å and 2.97 Å for a_{0} and c_{0}, respectively with a u parameter of 0.3051 and a bulk modulus of 215 GPa.

25 Pages, 6 Figures and 3 Tables

References in corpus (3)

• Ground-state properties of rutile: electron-correlation effects
• Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)
• Ab Initio Local Density Approximation Description of the Electronic Properties of Zinc Blende Cadmium Sulfide (zb-CdS)

Cited by in corpus (5)

• First principle electronic, structural, elastic, and optical properties of strontium titanate
• Re-examining the electronic structure of germanium: A first-principle study
• Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study
• Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
• First Principle Local Density Approximation Description of the Electronic Properties of Ferroelectric Sodium Nitrite