Mn 3d bands and Y–O hybridization of hexagonal and orthorhombic YMnO.sub.3./sub. thin films

0484594 - FZÚ 2018 RIV GB eng J - Journal Article
Martins, H.P. - Mossanek, R.J.O. - Martí, Xavier - Sánchez, F. - Fontcuberta, J. - Abbate, M.
Mn 3d bands and Y–O hybridization of hexagonal and orthorhombic YMnO₃ thin films.
Journal of Physics-Condensed Matter. Roč. 29, č. 29 (2017), s. 1-6, č. článku 295501. ISSN 0953-8984. E-ISSN 1361-648X
Institutional support: RVO:68378271
Keywords : YMnO₃ thin films * x-ray absorption * band structure calculations * ferroelectricity
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.617, year: 2017

We report here the O K-edge x-ray absorption spectra of hexagonal and orthorhombic YMnO3 thin films, aiming at comparing the changes in the Mn 3d bands as well as the role of Y 4d-O 2p hybridization. The experimental results were analyzed using first principles (GGA) band structure calculations. The spectra present clear differences in the Mn 3d bands, which are attributed to changes in the Mn-O coordination and symmetry. A strong Y 4d-O 2p hybridization is observed in both the hexagonal and orthorhombic films, and its possible role on the occurrence of the observed ferroelectricity is discussed.

Permanent Link: http://hdl.handle.net/11104/0279761