Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 74: Oxide and Insulator Surfaces
O 74.5: Poster
Mittwoch, 18. März 2015, 18:15–21:00, Poster A
Electronic structure of cerium titanates - first-principles calculations — •Barbora Kacerovska1, Lukas Sojka1, Lenka Matejova2, and Dominik Legut3,2 — 1Nanotechnology Centre — 2Institute of Environmental Technology — 3IT4Innovations Centre, VSB-TU Ostrava, Ostrava, Czech Republic
Cerium titanates offer broad range of technological applications because of their optical and catalytic properties. Cerium titanate can form various phases, which depend on the oxidation state of cerium. In CeTiO4 and CeTi2O6 compounds cerium is in the oxidation state Ce4+. The latter is a safe analogue to actinide-containing brannerite-like titanate phase (e.g. UTi2O6) used for nuclear waste storage. We have investigated electronic structure of these compounds as well as CeO2 using ab initio calculations. For CeTiO4 we considered both orthorhombic and monoclinic phases. Furthermore, the influence of pressure applied to Ce titanate phases on various properties was revealed. Electronic structure, thermodynamical and optical properties were calculated using the single-electron framework of density functional theory employed in VASP code [1]. For the exchange-correlation term the generalized gradient approximation was considered [2]. The financial support of the Grant Agency
of the Czech Republic (project reg. No. 14-23274S) is acknowledged.
References:
1. G. Kresse, J. Furthmueller, Phys. Rev. B 54, 11169 (1996).
2. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).