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Title: Interconversion of intrinsic defects in SrTi O 3 ( 001 )

Abstract

Photoemission deep in the SrTiO 3(001) band gap is found to be ubiquitous in bulk crystals and epitaxial films for all doping levels. Such features are present even when there is little signal near the Fermi level. This result challenges earlier conclusions about deep features being derived from the metallic band associated with free carriers. Rather, our data point to these states resulting from interstitial oxygen and its interaction with donor electrons.

Authors:
; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1485327
Report Number(s):
PNNL-SA-131613
Journal ID: ISSN 2469-9950; PRBMDO
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Chambers, S. A., Du, Y., Zhu, Z., Wang, J., Wahila, M. J., Piper, L. F. J., Prakash, A., Yue, J., Jalan, B., Spurgeon, S. R., Kepaptsoglou, D. M., Ramasse, Q. M., and Sushko, P. V. Interconversion of intrinsic defects in SrTiO3(001). United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.245204.
Chambers, S. A., Du, Y., Zhu, Z., Wang, J., Wahila, M. J., Piper, L. F. J., Prakash, A., Yue, J., Jalan, B., Spurgeon, S. R., Kepaptsoglou, D. M., Ramasse, Q. M., & Sushko, P. V. Interconversion of intrinsic defects in SrTiO3(001). United States. doi:10.1103/PhysRevB.97.245204.
Chambers, S. A., Du, Y., Zhu, Z., Wang, J., Wahila, M. J., Piper, L. F. J., Prakash, A., Yue, J., Jalan, B., Spurgeon, S. R., Kepaptsoglou, D. M., Ramasse, Q. M., and Sushko, P. V. Fri . "Interconversion of intrinsic defects in SrTiO3(001)". United States. doi:10.1103/PhysRevB.97.245204.
@article{osti_1485327,
title = {Interconversion of intrinsic defects in SrTiO3(001)},
author = {Chambers, S. A. and Du, Y. and Zhu, Z. and Wang, J. and Wahila, M. J. and Piper, L. F. J. and Prakash, A. and Yue, J. and Jalan, B. and Spurgeon, S. R. and Kepaptsoglou, D. M. and Ramasse, Q. M. and Sushko, P. V.},
abstractNote = {Photoemission deep in the SrTiO3(001) band gap is found to be ubiquitous in bulk crystals and epitaxial films for all doping levels. Such features are present even when there is little signal near the Fermi level. This result challenges earlier conclusions about deep features being derived from the metallic band associated with free carriers. Rather, our data point to these states resulting from interstitial oxygen and its interaction with donor electrons.},
doi = {10.1103/PhysRevB.97.245204},
journal = {Physical Review B},
issn = {2469-9950},
number = 24,
volume = 97,
place = {United States},
year = {2018},
month = {6}
}

Works referenced in this record:

Tailoring the nature and strength of electron–phonon interactions in the SrTiO3(001) 2D electron liquid
journal, April 2016

  • Wang, Z.; McKeown Walker, S.; Tamai, A.
  • Nature Materials, Vol. 15, Issue 8
  • DOI: 10.1038/nmat4623

Argon Cluster Sputtering Source for ToF-SIMS Depth Profiling of Insulating Materials: High Sputter Rate and Accurate Interfacial Information
journal, May 2015

  • Wang, Zhaoying; Liu, Bingwen; Zhao, Evan W.
  • Journal of The American Society for Mass Spectrometry, Vol. 26, Issue 8
  • DOI: 10.1007/s13361-015-1159-1

Projector augmented-wave method
journal, December 1994


Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103
journal, January 1985


Influence of impurities on the high temperature conductivity of SrTiO 3
journal, January 2018

  • Bowes, Preston C.; Baker, Jonathon N.; Harris, Joshua S.
  • Applied Physics Letters, Vol. 112, Issue 2
  • DOI: 10.1063/1.5000363

Homogeneity and variation of donor doping in Verneuil-grown SrTiO3:Nb single crystals
journal, August 2016

  • Rodenbücher, C.; Luysberg, M.; Schwedt, A.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep32250

Electronic transport in doped SrTiO 3 : Conduction mechanisms and potential applications
journal, April 2010


Band-Gap Reduction and Dopant Interaction in Epitaxial La,Cr Co-doped SrTiO 3 Thin Films
journal, December 2014

  • Comes, Ryan B.; Sushko, Peter V.; Heald, Steve M.
  • Chemistry of Materials, Vol. 26, Issue 24
  • DOI: 10.1021/cm503541u

Deep subgap feature in amorphous indium gallium zinc oxide: Evidence against reduced indium: Deep subgap feature in amorphous indium gallium zinc oxide
journal, January 2015

  • Sallis, Shawn; Quackenbush, Nicholas F.; Williams, Deborah S.
  • physica status solidi (a), Vol. 212, Issue 7
  • DOI: 10.1002/pssa.201431806

Electron energy loss in multilayered slabs
journal, September 1995


Atomic and electronic surface structures of dopants in oxides: STM and XPS of Nb- and La-doped SrTiO 3 (001)
journal, January 2011


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Analysis of carbon in SrTiO3 grown by hybrid molecular beam epitaxy
journal, November 2009

  • Jalan, Bharat; Cagnon, Joël; Mates, Thomas E.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 27, Issue 6
  • DOI: 10.1116/1.3253355

Critical thickness and strain relaxation in molecular beam epitaxy-grown SrTiO 3 films
journal, November 2013

  • Wang, Tianqi; Ganguly, Koustav; Marshall, Patrick
  • Applied Physics Letters, Vol. 103, Issue 21
  • DOI: 10.1063/1.4833248

Paramagnetic Defect Centers at the MgO Surface. An Alternative Model to Oxygen Vacancies
journal, January 2003

  • Ricci, Davide; Di Valentin, Cristiana; Pacchioni, Gianfranco
  • Journal of the American Chemical Society, Vol. 125, Issue 3
  • DOI: 10.1021/ja0282240

Surface-interface coupling in an oxide heterostructure: Impact of adsorbates on LaAlO 3 / SrTiO 3
journal, November 2015


Room temperature 2D electron gas at the (001)-SrTiO 3 surface
journal, October 2017

  • Gonzalez, Sara; Mathieu, Claire; Copie, Olivier
  • Applied Physics Letters, Vol. 111, Issue 18
  • DOI: 10.1063/1.5001222

Coherent and Incoherent Excitations of Electron-Doped SrTiO 3
journal, February 2008


The effects of core-level broadening in determining band alignment at the epitaxial SrTiO 3 (001)/ p -Ge(001) heterojunction
journal, February 2017

  • Chambers, Scott A.; Du, Yingge; Comes, Ryan B.
  • Applied Physics Letters, Vol. 110, Issue 8
  • DOI: 10.1063/1.4977422

Structure and correlation effects in semiconducting SrTiO 3
journal, June 2010


Spectral identification scheme for epitaxially grown single-phase niobium dioxide
journal, March 2016

  • Hadamek, Tobias; Posadas, Agham B.; Dhamdhere, Ajit
  • Journal of Applied Physics, Vol. 119, Issue 9
  • DOI: 10.1063/1.4942834

In-gap electronic structure of LaAlO 3 -SrTiO 3 heterointerfaces investigated by soft x-ray spectroscopy
journal, December 2011


Formation of micro-crystals on the (100) surface of SrTiO3 at elevated temperatures
journal, July 2000


Behavior of oxygen vacancies in single-crystal SrTiO 3 : Equilibrium distribution and diffusion kinetics
journal, May 2012


Bulk electronic structure of SrTiO3: Experiment and theory
journal, December 2001

  • van Benthem, K.; Elsässer, C.; French, R. H.
  • Journal of Applied Physics, Vol. 90, Issue 12
  • DOI: 10.1063/1.1415766

Oxygen Diffusion in SrTiO 3 and Related Perovskite Oxides
journal, August 2015


Band offsets at the epitaxial anatase TiO2/n-SrTiO3(001) interface
journal, March 2009


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
  • DOI: 10.1038/nature09720

Mechanisms of oxygen ion diffusion in a nanoporous complex oxide 12 Ca O 7 Al 2 O 3
journal, January 2006


Creation and control of a two-dimensional electron liquid at the bare SrTiO3 surface
journal, January 2011

  • Meevasana, W.; King, P. D. C.; He, R. H.
  • Nature Materials, Vol. 10, Issue 2
  • DOI: 10.1038/nmat2943

Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen
journal, June 2014

  • Sallis, S.; Butler, K. T.; Quackenbush, N. F.
  • Applied Physics Letters, Vol. 104, Issue 23
  • DOI: 10.1063/1.4883257

Berechnung der Energieverluste schneller Elektronen in dünnen Schichten mit Retardierung
journal, April 1968

  • Kröger, E.
  • Zeitschrift für Physik A Hadrons and nuclei, Vol. 216, Issue 2
  • DOI: 10.1007/BF01390952

Research Update: Plentiful magnetic moments in oxygen deficient SrTiO 3
journal, October 2015

  • Lopez-Bezanilla, Alejandro; Ganesh, P.; Littlewood, Peter B.
  • APL Materials, Vol. 3, Issue 10
  • DOI: 10.1063/1.4932347

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Surface electronic structure for various surface preparations of Nb-doped SrTiO 3 (001)
journal, September 2013

  • Hatch, Richard C.; Fredrickson, Kurt D.; Choi, Miri
  • Journal of Applied Physics, Vol. 114, Issue 10
  • DOI: 10.1063/1.4821095

Tailoring Materials for Mottronics: Excess Oxygen Doping of a Prototypical Mott Insulator
journal, May 2018

  • Scheiderer, Philipp; Schmitt, Matthias; Gabel, Judith
  • Advanced Materials, Vol. 30, Issue 25
  • DOI: 10.1002/adma.201706708

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Predictive Control over Charge Density in the Two-Dimensional Electron Gas at the Polar-Nonpolar NdTiO 3 / SrTiO 3 Interface
journal, September 2016


Chemistry at corners and edges: Generation and adsorption of H atoms on the surface of MgO nanocubes
journal, August 2005

  • Sterrer, Martin; Berger, Thomas; Diwald, Oliver
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1997108

Molecular beam epitaxy of SrTiO3 with a growth window
journal, July 2009

  • Jalan, Bharat; Moetakef, Pouya; Stemmer, Susanne
  • Applied Physics Letters, Vol. 95, Issue 3
  • DOI: 10.1063/1.3184767

The impact of surface and retardation losses on valence electron energy-loss spectroscopy
journal, January 2008


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Atomistic simulation studies of trapped hole bipolarons in BaTiO 3
journal, January 1995


Structure-Property Relation of SrTiO3/LaAlO3 Interfaces
journal, May 2009

  • Huijben, Mark; Brinkman, Alexander; Koster, Gertjan
  • Advanced Materials, Vol. 21, Issue 17, p. 1665-1677
  • DOI: 10.1002/adma.200801448

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Method for defect stability diagram from ab initio calculations: A case study of SrTiO 3
journal, November 2012


A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004


Direct k -Space Mapping of the Electronic Structure in an Oxide-Oxide Interface
journal, June 2013


Defect Chemistry of Donor-Doped and Undoped Strontium Titanate Ceramics between 1000° and 1400°C
journal, October 1997


Tunable Quasi-Two-Dimensional Electron Gases in Oxide Heterostructures
journal, September 2006


Dynamics of the metal-insulator transition of donor-doped SrTi O 3
journal, September 2016


Suppression of vacancy defects in epitaxial La-doped SrTiO 3 films
journal, December 2011

  • Keeble, D. J.; Jalan, B.; Ravelli, L.
  • Applied Physics Letters, Vol. 99, Issue 23
  • DOI: 10.1063/1.3664398

Computer Simulation Studies of Strontium Titanate
journal, February 1995