Understanding the Electronic Structure of Metal Oxides

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Dr David Payne
Imperial College London
Understanding the Electronic Structure of Metal Oxides
Abstract Photoelectron spectroscopy (PES) is perhaps the most direct probe of electronic structure available to the experimental scientist, as well as an invaluable tool for elucidating bulk and surface chemical composition. X -ray photoelectron spectroscopy (XPS) i s a very widely utilized PES technique, commonly used in simply determining the stoichiometry of the elements present at a surface or identifying the oxidation state of an element. But these basic observations, do not fully convey the depth of experimental information available to help understand the properties of the material s in question. I will use this talk to demonstrate the power of PES in understanding the fundamental physics and chemistry of materials in this case In 2O3,1,2 PbO 2,3 Bi2O34, IrO 2,5,6 and OsO 2.7 This talk will mainly focus on the work, with many collaborators, have performed on metal oxides, but will branch into more diverse areas of applied functional materials, biomaterials through to biology.
1 The nature of the bandgap in In 2O3 revealed by first -principles calculations and x -ray spectroscopy. A. Walsh, J.L.F. Da Silva, S -H. Wei, C. Korber, A. Klein, L.F.J. Piper, A. DeMasi, K.E. Smith, G. Panaccione, P. Torelli, D.J. Payne, A. Bourlange, R.G. Egdell, Physical Review Letters 100 167402 (2008). 2 Surface electron accumulation and the charge neutrality level in In 2O3. P.D.C. King, T.D. Veal, D.J. Payne, A. Bourlange, R.G. Egdell, C.F. McConville, Physical Re view Letters 101 116808 (2008). 3 Nature of the Band Gap and Origin of the Conductivity of PbO 2 Revealed by Theory and Experiment. D.O. Scanlon, A.B. Kehoe, G.W. Watson, M.O. Jones, W.I.F. David, D.J. Payne, R.G. Egdell, P.P. Edwards, A. Walsh, Physical Re view Letters 107 246402 (2011). 4 Electronic origins of structural distortions in post -transition metal oxides: experimental and theoretical evidence for a revision of the lone pair model. D.J. Payne, R.G. Egdell, A. Walsh, G.W. Watson, J. Guo, P -A. Glans, T. Learmonth, K.E. Smith, Physical Review Letters 96 157403 (2006). 5 Understanding the Electronic Structure of IrO 2 using Hard X -ray Photoelectron Spectroscopy and Density Functional Theory. J.M. Kahk, C.G. Poll, F.E. Oropeza, J.M. Ablett , D. Ceolin, J -P. Rueff, S. Agrestini, Y. Utsumi, K.D. Tsuei, Y.F. Liao, F. Borgatti, G. Panaccione, A. Regoutz, R. G. Egdell, B.J. Morgan, D.O. Scanlon, D.J. Payne Physical Review Letters 112 117601 (2014). 6 Role of spin -orbit coupling in the electronic structure of IrO 2. P.K. Das, J. Slawinska, I. Vobornik, J. Fujii, A. Regoutz, J.M. Kahk, D.O. Scanlon, B.J. Morgan, C. McGuinness, E. Plekhanov, D. Di Sante, Y. -S. Huang, R. -S. Chen, G. Rossi, S. Picozzi, W.R. Branford, G. Panaccione, D.J. Payne, Physical Review Materials , 2, 065001 (2018). 7 Insights into the electronic structure of OsO 2 using soft and hard x -ray photoelectron spectroscopy in combination with density functional theory . A. Regoutz, A.M. Ganose, L. Blumenthal, C. Schlueter, T. -L. Lee, G. Kieslich, A.K. Cheetham, G. Kerherve, Y. -S. Huang, R. -S. Chen, G.M. Vinai, T. Pincelli, G. Panaccione, K.H.L. Zhang, R.G. Egdell, J. Lischner, D.O. Scanlon, D.J. Payne, Physical Review Materials , 3, 025001 (2019).
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  • Venue

    Theatre C, Purdie

  • Date

    February 12, 2020

  • Time

    From: 14h00 To: 15h00

  • Sponsor

    University of St Andrews
    The oldest university in Scotland, with international renown for both research and education of undergraduates and postgraduates.

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