Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering

Flaherty, F. A.; Trelenberg, T. W.; Li, J. A.; Fatema, R.; Skofronick, J. G.; Van Winkle, D. H.; Safron, S. A.; Boatner, L. A.

doi:10.1103/PhysRevB.92.035414

Title: Polar catastrophe and the structure of KTa_1-xNb_xO₃ surfaces: Results from elastic and inelastic helium atom scattering

Journal Article · Mon Jul 13 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.035414· OSTI ID:1193911

Flaherty, F. A. ^[1]; Trelenberg, T. W. ^[2]; Li, J. A. ^[2]; Fatema, R. ^[2]; Skofronick, J. G. ^[2]; Van Winkle, D. H. ^[2]; Safron, S. A. ^[2]; Boatner, L. A. ^[3]

Valdosta State Univ., Valdosta, GA (United States)
Florida State Univ., Tallahassee, FL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa_1-xNb_xO₃ (KTN), with x ranging from 0% to 30%, were measured by helium atom scattering (HAS). Through HAS time-of-flight (TOF) experiments, a dispersionless branch (Einstein phonon branch) with energy of 13-14 meV was observed across the surface Brillouin zone in all samples. When this observation is combined with the results from earlier experimental and theoretical studies on these materials, a consistent picture of the stable surface structure emerges: After cleaving the single-crystal sample, the surface should be composed of equal areas of KO and TaO₂/NbO₂ terraces. The data, however, suggest that K⁺ and O²⁻ ions migrate from the bulk to the surface, forming a charged KO lattice that is neutralized primarily by additional K⁺ ions bridging pairs of surface oxygens. This structural and dynamic modification at the (001) surface of KTN appears due to its formally charged KO(-1) and TaO₂/NbO₂(+1) layers and avoids a “polar catastrophe.” This behavior is contrasted with the (001) surface behavior of the fluoride perovskite KMnF₃ with its electrically neutral KF and MnF₂ layers.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-97ER45635

OSTI ID:: 1193911

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Vol. 92 Journal Issue: 3; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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