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Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 59: Oxide and Insulator Surfaces: Structure, Epitaxy and Growth

O 59.9: Talk

Wednesday, March 18, 2015, 17:00–17:15, MA 042

Infra-red and Raman frequencies of Co3O4 – an ab initio studyAndrii Titov1, •Dominik Legut2,3, and Lucie Obalova31Nanotechnology Centre — 2IT4Innovations Centre — 3Inst. Env. Techn., VSB–TU Ostrava, Ostrava, Czech Republic

Among well known catalyst for N2O decomposition belongs Co3O4. Since this reaction has oxidation-reduction mechanism, the electronic properties of Co3O4 represent important feature. We have calculated electronic structure and lattice dynamics, i.e. atomic vibrations using first-principles calculations. We determined Raman and infra-red frequencies of the phonon modes. Our results were calculated using single electron framework within the density functional theory. For the electronic exchange correlation the general gradient approximation as parametrized by Perdew–Burke–Ernzerhof [1] was used. To obtain the correct description of the insulating behaviour the Hubbard U technique was used. The anti-ferromagnetic ordering and spin-orbit interaction were also considered. Lattice vibrations were calculated using Phonopy package [2]. The dependences of the band gap, infra-red and Raman frequencies on the Coulomb interaction (Hubbard U) were revealed and compared with experimental data measured at the VSB-TU Ostrava. The work was supported by the Grant Agency of the Czech Republic, project reg. No. 14-13750S.   
References:
1. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
2. A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78, 134106 (2008).

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