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Ab-Initio Electronic Properties of Rutile TiO2 | | Chinedu Ekuma
; Lashounda Franklin
; Guang-lin Zhao
; Diola Bagayoko
; | | Date: |
5 Nov 2010 | | Abstract: | Self-consistent ab- initio electronic energy band structure of rutile TiO2
are reported within the local density functional (LDF) formalism. Our first
principle, non-relativistic and ground state calculations employed a local
density functional approximation (LDFA) 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 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 band which is well separated
from the conduction band by direct band gap of 3.05 eV, at the point. This is
in excellent agreement with experiment. Also, our calculation reproduced the
peaks in the conduction and valence bands density of states, within
experimental uncertainties. So are the electron effective mass. | | Source: | arXiv, 1011.1315 | | Services: | Forum | Review | PDF | Favorites | |
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