Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 81: Oxides and Insulator Surfaces I
O 81.5: Talk
Thursday, March 10, 2016, 11:45–12:00, H4
Electronic structure of CeTiO4 — •Lukas Sojka1 and Dominik Legut2 — 1FMMI, VSB-TU Ostrava, CZ 708 33 Ostrava, Czech Republic — 2IT4Innovations Center, VSB-TU Ostrava, CZ 708 33 Ostrava, Czech Republic
Cerium titanate structures 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. Using the first-principle calculations, we identified the ground-state structure of a new found phase, CeTiO4. In analogy with LaTaO4, the calculated enthalphy of formation indicates that the most stable structure is the monoclinic one over the orthorhombic structure, and its stability is by factor four higher than in LaTaO4. Based on the calculated electronic structure we determined optical properties, mechanical properties (elastic constants) and thermodynamical properties of both structures of CeTiO4. The results were obtained using single-electron framework of density functional theory calculations employing the VASP code. our results also indicate that cerium is in the oxidation state of Ce4+.