Strain effects on oxygen vacancy energetics in KTaO3
Abstract
Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO3. We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strainedmore »
- Authors:
-
[1];
[2]
- Univ. of Tennessee, Knoxville, TN (United States)
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1345005
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 8; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xi, Jianqi, Xu, Haixuan, Zhang, Yanwen, and Weber, William J. Strain effects on oxygen vacancy energetics in KTaO3. United States: N. p., 2017.
Web. doi:10.1039/C6CP08315C.
Xi, Jianqi, Xu, Haixuan, Zhang, Yanwen, & Weber, William J. Strain effects on oxygen vacancy energetics in KTaO3. United States. https://doi.org/10.1039/C6CP08315C
Xi, Jianqi, Xu, Haixuan, Zhang, Yanwen, and Weber, William J. Tue .
"Strain effects on oxygen vacancy energetics in KTaO3". United States. https://doi.org/10.1039/C6CP08315C. https://www.osti.gov/servlets/purl/1345005.
@article{osti_1345005,
title = {Strain effects on oxygen vacancy energetics in KTaO3},
author = {Xi, Jianqi and Xu, Haixuan and Zhang, Yanwen and Weber, William J.},
abstractNote = {Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO3. We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.},
doi = {10.1039/C6CP08315C},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 8,
volume = 19,
place = {United States},
year = {Tue Feb 07 00:00:00 EST 2017},
month = {Tue Feb 07 00:00:00 EST 2017}
}
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Works referenced in this record:
Composition dependent intrinsic defect structures in SrTiO 3
journal, January 2014
- Liu, Bin; Cooper, Valentino R.; Xu, Haixuan
- Phys. Chem. Chem. Phys., Vol. 16, Issue 29
Microscopic study of oxygen-vacancy defects in ferroelectric perovskites
journal, June 1998
- Park, C. H.; Chadi, D. J.
- Physical Review B, Vol. 57, Issue 22
Thermodynamic properties of neutral and charged oxygen vacancies in BaZrO 3 based on first principles phonon calculations
journal, January 2015
- Bjørheim, Tor S.; Arrigoni, Marco; Gryaznov, Denis
- Physical Chemistry Chemical Physics, Vol. 17, Issue 32
Calculations of the atomic structure of the KNbO3 (110) surface
journal, October 2000
- Heifets, E.; Kotomin, E.; Jacobs, P. W. M.
- Thin Solid Films, Vol. 374, Issue 1
Oxygen Vacancy Motion in Perovskite Oxides
journal, February 1996
- Warren, William L.; Vanheusden, Karel; Dimos, Duane
- Journal of the American Ceramic Society, Vol. 79, Issue 2
Interplay between strain, defect charge state, and functionality in complex oxides
journal, July 2016
- Aschauer, Ulrich; Spaldin, Nicola A.
- Applied Physics Letters, Vol. 109, Issue 3
Segregation and trapping of oxygen vacancies near the SrTiO3 Σ3 (1 1 2) tilt grain boundary
journal, May 2015
- Liu, Bin; Cooper, Valentino R.; Zhang, Yanwen
- Acta Materialia, Vol. 90
Tunability of the dielectric response of epitaxially strained from first principles
journal, January 2005
- Antons, Armin; Neaton, J. B.; Rabe, Karin M.
- Physical Review B, Vol. 71, Issue 2
Controlling Octahedral Rotations in a Perovskite via Strain Doping
journal, May 2016
- Herklotz, A.; Wong, A. T.; Meyer, T.
- Scientific Reports, Vol. 6, Issue 1
X-Ray Diffraction Measurement of the Effect of Layer Thickness on the Ferroelectric Transition in Epitaxial Multilayers
journal, May 1998
- Specht, E. D.; Christen, H. -M.; Norton, D. P.
- Physical Review Letters, Vol. 80, Issue 19
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
First principles study of confinement effects for oxygen vacancies in BaZrO 3 (001) ultra-thin films
journal, January 2016
- Arrigoni, Marco; Bjørheim, Tor S.; Kotomin, Eugene
- Physical Chemistry Chemical Physics, Vol. 18, Issue 15
Oxygen vacancy migration in compressively strained SrTiO 3
journal, January 2013
- Al-Hamadany, Raied; Goss, J. P.; Briddon, P. R.
- Journal of Applied Physics, Vol. 113, Issue 2
Hybrid density functional study of oxygen vacancies in KTaO and NaTaO
journal, June 2011
- Choi, Minseok; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 83, Issue 21
First-principles study of native defects and lanthanum impurities in
journal, July 2008
- Choi, Minseok; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 1
Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations
journal, March 2015
- Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen
- Computational Materials Science, Vol. 99
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Evidence for Strain-Induced Ferroelectric Order in Epitaxial Thin-Film
journal, June 2010
- Tyunina, M.; Narkilahti, J.; Plekh, M.
- Physical Review Letters, Vol. 104, Issue 22
Hydration entropy of BaZrO 3 from first principles phonon calculations
journal, January 2015
- Bjørheim, Tor S.; Kotomin, Eugene A.; Maier, Joachim
- Journal of Materials Chemistry A, Vol. 3, Issue 14
Enhancement of Ferroelectricity in Strained BaTiO3 Thin Films
journal, November 2004
- Choi, K. J.; Biegalski, M.; Li, Y. L.
- Science, Vol. 306, Issue 5698, p. 1005-1009
Origin of the diverse behavior of oxygen vacancies in O perovskites: A symmetry based analysis
journal, May 2012
- Yin, Wan-Jian; Wei, Su-Huai; Al-Jassim, Mowafak M.
- Physical Review B, Vol. 85, Issue 20
Two-dimensional electron gas with six-fold symmetry at the (111) surface of KTaO3
journal, January 2014
- Bareille, C.; Fortuna, F.; Rödel, T. C.
- Scientific Reports, Vol. 4, Issue 1
Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases of
journal, May 2004
- Buban, James P.; Iddir, Hakim; Öğüt, Serdar
- Physical Review B, Vol. 69, Issue 18
Anisotropic O vacancy formation and diffusion in LaMnO 3
journal, January 2014
- Gan, Li-Yong; Akande, Salawu Omotayo; Schwingenschlögl, Udo
- J. Mater. Chem. A, Vol. 2, Issue 46
Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO
journal, November 2014
- Bjørheim, Tor S.; Kotomin, Eugene
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 24
Ferroelectric phase transition in polycrystalline KTaO 3 thin film revealed by terahertz spectroscopy
journal, August 2011
- Skoromets, V.; Glinšek, S.; Bovtun, V.
- Applied Physics Letters, Vol. 99, Issue 5
Induced polarized state in intentionally grown oxygen deficient KTaO 3 thin films
journal, July 2013
- Mota, D. A.; Romaguera-Barcelay, Y.; Tkach, A.
- Journal of Applied Physics, Vol. 114, Issue 3
Ferroelectric microregion in KTa 1− x Nb x O 3 and SrTiO 3
journal, August 1989
- Uwe, H.; Yamaguchi, H.; Sakudo, T.
- Ferroelectrics, Vol. 96, Issue 1
Room-temperature ferroelectricity in strained SrTiO3
journal, August 2004
- Haeni, J. H.; Irvin, P.; Chang, W.
- Nature, Vol. 430, Issue 7001, p. 758-761
Soft mode behavior in SrTiO3/DyScO3 thin films: Evidence of ferroelectric and antiferrodistortive phase transitions
journal, December 2009
- Nuzhnyy, D.; Petzelt, J.; Kamba, S.
- Applied Physics Letters, Vol. 95, Issue 23
Surface Segregation Entropy of Protons and Oxygen Vacancies in BaZrO 3
journal, February 2016
- Bjørheim, Tor S.; Arrigoni, Marco; Saeed, Sarmad W.
- Chemistry of Materials, Vol. 28, Issue 5
Theory of structural response to macroscopic electric fields in ferroelectric systems
journal, September 2002
- Sai, Na; Rabe, Karin M.; Vanderbilt, David
- Physical Review B, Vol. 66, Issue 10
Synergistic effects of nuclear and electronic energy loss in KTaO 3 under ion irradiation
journal, January 2017
- Zarkadoula, Eva; Jin, Ke; Zhang, Yanwen
- AIP Advances, Vol. 7, Issue 1
First-principles calculations of the atomic and electronic structure of centers in the bulk and on the (001) surface of
journal, February 2006
- Carrasco, J.; Illas, F.; Lopez, N.
- Physical Review B, Vol. 73, Issue 6
Subband Structure of a Two-Dimensional Electron Gas Formed at the Polar Surface of the Strong Spin-Orbit Perovskite
journal, March 2012
- King, P. D. C.; He, R. H.; Eknapakul, T.
- Physical Review Letters, Vol. 108, Issue 11
Strain effects on formation and migration energies of oxygen vacancy in perovskite ferroelectrics: A first-principles study
journal, May 2013
- Yang, Q.; Cao, J. X.; Ma, Y.
- Journal of Applied Physics, Vol. 113, Issue 18
Discovery of superconductivity in KTaO3 by electrostatic carrier doping
journal, May 2011
- Ueno, K.; Nakamura, S.; Shimotani, H.
- Nature Nanotechnology, Vol. 6, Issue 7
Metal-Insulator Transition in Thin Films Induced by Frozen-Out Carriers
journal, September 2011
- Liu, Z. Q.; Leusink, D. P.; Wang, X.
- Physical Review Letters, Vol. 107, Issue 14
Strain-controlled oxygen vacancy formation and ordering in CaMnO
journal, August 2013
- Aschauer, Ulrich; Pfenninger, Reto; Selbach, Sverre M.
- Physical Review B, Vol. 88, Issue 5
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Estimation of effective ionic radii in highly defective perovskite-type oxides from experimental data
journal, March 2001
- Ullmann, Helmut; Trofimenko, Nikolai
- Journal of Alloys and Compounds, Vol. 316, Issue 1-2, p. 153-158
Chemical Expansivity of Electrochemical Ceramics
journal, September 2001
- Adler, Stuart B.
- Journal of the American Ceramic Society, Vol. 84, Issue 9
Ab initio linear response study of SrTiO 3
journal, April 1997
- Lasota, Chris; Wang, Cheng-Zhang; Yu, Rici
- Ferroelectrics, Vol. 194, Issue 1
SrTi : An intrinsic quantum paraelectric below 4 K
journal, April 1979
- Müller, K. A.; Burkard, H.
- Physical Review B, Vol. 19, Issue 7
Density-functional theory study of polarization saturation in strained ferroelectrics
journal, July 2009
- Yao, Yanpeng; Fu, Huaxiang
- Physical Review B, Vol. 80, Issue 3
Direct observation of the soft-mode dispersion in the incipient ferroelectric
journal, March 2005
- Ichikawa, Yuki; Nagai, Masaya; Tanaka, Koichiro
- Physical Review B, Vol. 71, Issue 9
Migration and redistribution of oxygen vacancy in barium titanate ceramics
journal, August 2006
- Chen, L.; Xiong, X. M.; Meng, H.
- Applied Physics Letters, Vol. 89, Issue 7
Ab initio study of point defects near stacking faults in 3C-SiC
journal, October 2016
- Xi, Jianqi; Liu, Bin; Zhang, Yanwen
- Computational Materials Science, Vol. 123
Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations
journal, June 2016
- Zhang, Lipeng; Liu, Bin; Zhuang, Houlong
- Computational Materials Science, Vol. 118
Infrared study of oxygen vacancies in
journal, April 1991
- Jandl, S.; Banville, M.; Dufour, P.
- Physical Review B, Vol. 43, Issue 10
An Efficient Strategy for Controlled Band Gap Engineering of KTaO 3
journal, March 2016
- Modak, Brindaban; Ghosh, Swapan K.
- The Journal of Physical Chemistry C, Vol. 120, Issue 13
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Interplay between strain, defect charge state, and functionality in complex oxides
text, January 2016
- Spaldin, Nicola A.; Aschauer, Ulrich Johannes
- American Institute of Physics
Strain-controlled oxygen vacancy formation and ordering in CaMnO₃
text, January 2013
- Spaldin, Nicola A.; Grande, Tor; Selbach, Sverre M.
- American Physical Society
Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation
text, January 2015
- Guo, Hangwen; Dong, Shuai; Rack, Philip D.
- arXiv
Theory of structural response to macroscopic electric fields in ferroelectric systems
text, January 2002
- Sai, Na; Rabe, Karin M.; Vanderbilt, David
- arXiv
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journal, January 2018
- Yao, L.; Inkinen, S.; Pacherova, O.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 6
Local structure and defects in ion irradiated KTaO 3
journal, March 2018
- Zhang, F. X.; Xi, J.; Zhang, Y.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 14
Theoretical investigation of anisotropic mechanical and thermal properties of AB O 3 ( A =Sr, Ba; B =Ti, Zr, Hf) perovskites
journal, February 2018
- Liu, Yuchen; Liu, Bin; Xiang, Huimin
- Journal of the American Ceramic Society, Vol. 101, Issue 8