Theory-restricted resonant x-ray reflectometry of quantum materials

• Verfasst von: Fürsich, Katrin [VerfasserIn]
• Verfasst von: Haverkort, Maurits W. [VerfasserIn]
• Titel: Theory-restricted resonant x-ray reflectometry of quantum materials
• Verf.angabe: Katrin Fürsich, Volodymyr B. Zabolotnyy, Enrico Schierle, Lenart Dudy, Ozan Kirilmaz, Michael Sing, Ralph Claessen, Robert J. Green, Maurits W. Haverkort, and Vladimir Hinkov
• E-Jahr: 2018
• Jahr: 16 April 2018
• Umfang: 6 S.
• Fussnoten: Gesehen am 30.07.2019
• Titel Quelle: Enthalten in: Physical review
• Ort Quelle: Woodbury, NY : Inst., 2016
• Jahr Quelle: 2018
• Band/Heft Quelle: 97(2018) Artikel-Nummer 165126, 6 Seiten
• ISSN Quelle: 2469-9969
• DOI: doi:10.1103/PhysRevB.97.165126
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1670239519

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.