Theoretical spectroscopy II

In order to meet the challenges of modern synchrotron radiation facilities, we develop theories for analyzing the experimental results that are produced in these facilities. This involves calculations of x-ray and photoelectron spectra of molecules, interfaces and bulk materials.

The theory is focused not only on functional materials used for instance in energy conversions and molecular electronics, but also on materials in which the fundamental understanding of complex interactions are in focus. Examples of the former are Li based batteries and Ru based catalysts for the productions of solar fuels, and of the latter are correlated oxides such as high-temperature superconductors. The spectra we focus on involve angular resolved photoemission spectroscopy, angle integrated valence band spectra, optical excitations, x-ray emission and x-ray absorption, as well as Resonant Inelastic X-ray Scattering (RIXS). The theoretical tools we employ involve density functional theory, dynamical mean field theory, Mahan-Nozieres-De Dominicis theory, and multi-configurational methods. Examples of this research can be found in Refs. [1]-[6].

Link to Theoretical spectroscopy webpage.

References:

  1. A. Grechnev, I. Di Marco, M. I. Katsnelson, A. I. Lichtenstein, J. Wills and O. Eriksson, “Theory of quasiparticle spectra of Fe, Co and Ni; bulk and surface”, Phys. Rev. B 76, 35107 (2007).

  2. P. Thunström, I. Di Marco and O. Eriksson, “Electronic Entanglement in Late Transition Metal Oxides”, Phys. Rev Letters 109, 186401 (2012).

  3. I. Di Marco, P. Thunström, M. I. Katsnelson, J. Sadowski, K. Karlsson, S. Lebegue, J. Kanski, O. Eriksson, “Electron correlations in MnxGa1-xAs as seen by resonant electron spectroscopy and dynamical mean field theory”, Nat. Commun. 4, 2645 (2013).

  4. B. Brena, C. Puglia, M. de Simone, M. Coreno, K. Tarafder, V. Feyer, R. Banerjee, E. Göthelid, B. Sanyal, P. M. Oppeneer, O. Eriksson, “Valence-Band Electronic Structure of Iron Phthalocyanine: an Experimental and Theoretical Photo Electron Spectroscopy Study”, J. of Chemical Physics 134, 074312 (2011).

  5. S. Bhowmick, J. Rusz and O. Eriksson, “X-ray absorption spectra: graphene, h-BN and their alloy BC2N”, Phys. Rev. B 87, 155108 (2013).

  6. R. Sanchez-de-Armas, B. Brena, I. Rivalta and C. Moyses Araujo, “Soft X-ray spectroscopic properties of ruthenium complex catalyst under CO2 electrochemical reduction conditions: a first-principles study”, J. Phys. Chem. C 119, 22899 (2015).

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