Mn 3d bands and Y–O hybridization of hexagonal and orthorhombic YMnO3 thin films. (13th June 2017)

• Record Type: Journal Article
• Authors: Martins, H P; Mossanek, R J O; Martí, X; Sánchez, F; Fontcuberta, J; Abbate, M
• Is Part Of: Journal of physics. Volume 29:Number 29(2017)
• Publication Date: 2017-06-13
• Subjects: YMnO3 thin films -- x-ray absorption -- band structure calculations -- ferroelectricity; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa75e3
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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 3 d bands as well as the role of Y 4 d –O 2 p hybridization. The experimental results were analyzed using first principles (GGA) band structure calculations. The spectra present clear differences in the Mn 3 d bands, which are attributed to changes in the Mn-O coordination and symmetry. A strong Y 4 d –O 2 p hybridization is observed in both the hexagonal and orthorhombic films, and its possible role on the occurrence of the observed ferroelectricity is discussed.