Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering
Abstract
The structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa1-xNbxO₃ (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.
- Authors:
-
- Valdosta State Univ., Valdosta, GA (United States)
- Florida State Univ., Tallahassee, FL (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1193911
- Grant/Contract Number:
- FG02-97ER45635
- Resource Type:
- Journal Article: Publisher's Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 3; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Flaherty, F. A., Trelenberg, T. W., Li, J. A., Fatema, R., Skofronick, J. G., Van Winkle, D. H., Safron, S. A., and Boatner, L. A. Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.035414.
Flaherty, F. A., Trelenberg, T. W., Li, J. A., Fatema, R., Skofronick, J. G., Van Winkle, D. H., Safron, S. A., & Boatner, L. A. Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering. United States. https://doi.org/10.1103/PhysRevB.92.035414
Flaherty, F. A., Trelenberg, T. W., Li, J. A., Fatema, R., Skofronick, J. G., Van Winkle, D. H., Safron, S. A., and Boatner, L. A. 2015.
"Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering". United States. https://doi.org/10.1103/PhysRevB.92.035414.
@article{osti_1193911,
title = {Polar catastrophe and the structure of KTa1-xNbxO₃ surfaces: Results from elastic and inelastic helium atom scattering},
author = {Flaherty, F. A. and Trelenberg, T. W. and Li, J. A. and Fatema, R. and Skofronick, J. G. and Van Winkle, D. H. and Safron, S. A. and Boatner, L. A.},
abstractNote = {The structure and dynamics of cleaved (001) surfaces of potassium tantalates doped with niobium, KTa1-xNbxO₃ (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.},
doi = {10.1103/PhysRevB.92.035414},
url = {https://www.osti.gov/biblio/1193911},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 3,
volume = 92,
place = {United States},
year = {Mon Jul 13 00:00:00 EDT 2015},
month = {Mon Jul 13 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
He scattering from compact clusters and from diffusion-limited aggregates on surfaces: observable signatures of structure
journal, April 1995
- Hamburger, D. A.; Yinnon, A. T.; Farbman, I.
- Surface Science, Vol. 327, Issue 1-2
Surface structure and dynamics of
journal, July 2003
- Li, Jaime A.; Akhadov, E. A.; Baker, Jeff
- Physical Review B, Vol. 68, Issue 4
Perovskites take lead in solar hydrogen race
journal, September 2014
- Hamann, Thomas
- Science, Vol. 345, Issue 6204
The metallic interface between insulating NdGaO 3 and SrTiO 3 perovskites
journal, November 2013
- Li, Chen; Xu, Qinfang; Wen, Zheng
- Applied Physics Letters, Vol. 103, Issue 20
Novel transport phenomena at complex oxide interfaces
journal, December 2013
- Hilgenkamp, Hans
- MRS Bulletin, Vol. 38, Issue 12
Structural Basis for the Conducting Interface between and
journal, October 2007
- Willmott, P. R.; Pauli, S. A.; Herger, R.
- Physical Review Letters, Vol. 99, Issue 15, Article No. 155502
Surface structure of niobium-doped potassium tantalate KTa 1 − x Nb x O 3 obtained from helium atom scattering studies
journal, July 2010
- Trelenberg, T. W.; Fatema, Rifat; Li, Jaime A.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 30
Nature of the surface layer in ABO3-type perovskites at elevated temperatures
journal, April 1996
- Szot, K.; Pawelczyk, M.; Herion, J.
- Applied Physics A Materials Science & Processing, Vol. 62, Issue 4
He-atom-scattering studies of the structure and dynamics of the (001) surface and the 186-K phase transition
journal, November 1991
- Toennies, J. P.; Vollmer, R.
- Physical Review B, Vol. 44, Issue 18
Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces
journal, September 2014
- Deacon-Smith, Daniel E. E.; Scanlon, David O.; Catlow, C. Richard A.
- Advanced Materials, Vol. 26, Issue 42
Interface Physics in Complex Oxide Heterostructures
journal, March 2011
- Zubko, Pavlo; Gariglio, Stefano; Gabay, Marc
- Annual Review of Condensed Matter Physics, Vol. 2, Issue 1
Polar catastrophe and electronic reconstructions at the interface: Evidence from optical second harmonic generation
journal, August 2009
- Savoia, A.; Paparo, D.; Perna, P.
- Physical Review B, Vol. 80, Issue 7
Reconstruction of the (001) Surface of Potassium Tantalate
journal, September 1999
- Fritsch, J.; Schr�der, U.
- physica status solidi (b), Vol. 215, Issue 1
Avoiding the Polarization Catastrophe in Overlayers on through Polar Distortion
journal, March 2009
- Pentcheva, Rossitza; Pickett, Warren E.
- Physical Review Letters, Vol. 102, Issue 10
Evolution of the Interfacial Structure of on
journal, January 2011
- Pauli, S. A.; Leake, S. J.; Delley, B.
- Physical Review Letters, Vol. 106, Issue 3
Microlithography of electron gases formed at interfaces in oxide heterostructures
journal, September 2006
- Schneider, C. W.; Thiel, S.; Hammerl, G.
- Applied Physics Letters, Vol. 89, Issue 12
Emergent phenomena at oxide interfaces
journal, January 2012
- Hwang, H. Y.; Iwasa, Y.; Kawasaki, M.
- Nature Materials, Vol. 11, Issue 2
Nanoscale control of an interfacial metal–insulator transition at room temperature
journal, March 2008
- Cen, C.; Thiel, S.; Hammerl, G.
- Nature Materials, Vol. 7, Issue 4
Helium atom scattering from KTa Nb O (001): Anomalous surface reflectivity with varying surface temperature and helium wave vector
journal, October 2011
- Fatema, Rifat; Trelenberg, T. W.; Van Winkle, David H.
- Physical Review B, Vol. 84, Issue 14
Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials
journal, November 2013
- Grinberg, Ilya; West, D. Vincent; Torres, Maria
- Nature, Vol. 503, Issue 7477, p. 509-512
Why some interfaces cannot be sharp
journal, January 2006
- Nakagawa, Naoyuki; Hwang, Harold Y.; Muller, David A.
- Nature Materials, Vol. 5, Issue 3, p. 204-209
Observation of a Metastable Periodic Structure for the (001) Surface of after Cleaving In Situ
journal, May 2001
- Li, Jaime A.; Akhadov, E. A.; Baker, Jeff
- Physical Review Letters, Vol. 86, Issue 21
Alleviating polarity-conflict at the heterointerfaces of KTaO 3 /GdScO 3 polar complex-oxides
journal, September 2014
- Thompson, J.; Hwang, J.; Nichols, J.
- Applied Physics Letters, Vol. 105, Issue 10
Electrostatic carrier doping of GdTiO 3 /SrTiO 3 interfaces
journal, December 2011
- Moetakef, Pouya; Cain, Tyler A.; Ouellette, Daniel G.
- Applied Physics Letters, Vol. 99, Issue 23
Surface structure of lithium-doped potassium tantalate using helium atom scattering
journal, February 2013
- Fatema, Rifat; Van Winkle, David H.; Skofronick, J. G.
- Physical Review B, Vol. 87, Issue 8
Origin of the Two-Dimensional Electron Gas at Interfaces: The Role of Oxygen Vacancies and Electronic Reconstruction
journal, May 2013
- Liu, Z. Q.; Li, C. J.; Lü, W. M.
- Physical Review X, Vol. 3, Issue 2
Chemical inhomogeneity in the near-surface region of KTaO 3 evolving at elevated temperatures
journal, May 2000
- Szot, K.; Speier, W.; Pawelczyk, M.
- Journal of Physics: Condensed Matter, Vol. 12, Issue 22
Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells
journal, October 2013
- Snaith, Henry J.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 21, p. 3623-3630
Two-dimensional electron gas with universal subbands at the surface of SrTiO3
journal, January 2011
- Santander-Syro, A. F.; Copie, O.; Kondo, T.
- Nature, Vol. 469, Issue 7329, p. 189-193