Theory-restricted resonant x-ray reflectometry of quantum materials

Katrin Fürsich, Volodymyr B. Zabolotnyy, Enrico Schierle, Lenart Dudy, Ozan Kirilmaz, Michael Sing, Ralph Claessen, Robert J. Green, Maurits W. Haverkort, and Vladimir Hinkov
Phys. Rev. B 97, 165126 – Published 16 April 2018

Abstract

The delicate interplay of competing phases in quantum materials is dominated by parameters such as the crystal field potential, the spin-orbit coupling, and, in particular, the electronic correlation strength. Whereas small quantitative variations of the parameter values can thus qualitatively change the material, these values can hitherto hardly be obtained with reasonable precision, be it theoretically or experimentally. Here we propose a solution combining resonant x-ray reflectivity (RXR) with multiplet ligand field theory (MLFT). We first perform ab initio DFT calculations within the MLFT framework to get initial parameter values, which we then use in a fit of the theoretical model to RXR. To validate our method, we apply it to NiO and SrTiO3 and obtain parameter values, which are amended by as much as 20% compared to the ab initio results. Our approach is particularly useful to investigate topologically trivial and nontrivial correlated insulators, staggered moments in magnetically or orbitally ordered materials, and reconstructed interfaces.

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  • Received 12 December 2017

DOI:https://doi.org/10.1103/PhysRevB.97.165126

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Katrin Fürsich1,*, Volodymyr B. Zabolotnyy1,†, Enrico Schierle2, Lenart Dudy1, Ozan Kirilmaz1, Michael Sing1, Ralph Claessen1, Robert J. Green3,4, Maurits W. Haverkort5, and Vladimir Hinkov1,‡

  • 1Physikalisches Institut and Röntgen Center for Complex Material Systems, Universität Würzburg, 97074 Würzburg, Germany
  • 2Helmholtz-Zentrum Berlin für Materialien und Energie GmbH (HZB), 12489 Berlin, Germany
  • 3Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver V6T 1Z4, Canada
  • 4Department of Physics & Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
  • 5Institut für Theoretische Physik, Universität Heidelberg, 69120 Heidelberg, Germany

  • *Present address: Max-Planck-Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
  • volodymyr.zabolotnyy@physik.uni-wuerzburg.de
  • hinkov@physik.uni-wuerzburg.de

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Issue

Vol. 97, Iss. 16 — 15 April 2018

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