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A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study

Abstract : An accurate finite cluster approach based on localized Wannier orbitals is applied here to bulk TiO(2) as a prototypical extended transition metal oxide. The quasi-particle band structure, an extended property of the infinite solid, is successfully reproduced within a finite local cluster approach at the Hartree-Fock level. Post-Hartree-Fock calculations on selected clusters are then performed to account for correlation effects. The computational implementation, which is a modified version of the "cluster-in-solid" embedding technique (Birkenheuer, U., Fulde, P.; Stoll, H. Theor. Chem. Acc. 2006, 116, 398) along with the frozen local hole approximation (Pahl, E.; Birkenheuer, U.J. Chem. Phys. 2006, 124 214101), is described and possible further extensions to calculate local defects in bulk materials and excited states in adsorbate/metal oxide surfaces are discussed.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00692805
Contributor : Alexander Mitrushchenkov <>
Submitted on : Tuesday, May 1, 2012 - 1:30:09 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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M. P. de Lara Castells, Alexander Mitrushchenkov. A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (35), pp.17540-17557. ⟨10.1021/jp203654m⟩. ⟨hal-00692805⟩

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