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Investigation of the spectral properties and magnetism of BiFeO3 by dynamical mean-field theory
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2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 12, article id 125120Article in journal (Refereed) Published
Abstract [en]

Using the local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence-band photoelectron spectra and magnetic excitation spectra of BiFeO3, one of the most studied multiferroics. Within the DMFT approach, the local impurity problem is tackled by the exact diagonalization solver. The solution of the impurity problem within the LDA+DMFT method for the paramagnetic and magnetically ordered phases produces result in agreement with the experimental data on electronic and magnetic structures. For comparison, we also present results obtained by the LDA+U approach which is commonly used to compute the physical properties of this compound. Our LDA+DMFT derived electronic spectra match adequately with the experimental hard x-ray photoelectron spectroscopy and resonant photoelectron spectroscopy for Fe 3d states, whereas the LDA+U method fails to capture the general features of the measured spectra. This indicates the importance of accurately incorporating the dynamical aspect of electronic correlation among Fe 3d orbitals to reproduce the experimental excitation spectra. Specifically, the LDA+DMFT derived density of states exhibits a significant amount of Fe 3d states at the position of Bi lone pairs, implying that the latter are not alone in the spectral scenario. This fact might modify our interpretation about the origin of ferroelectric polarization in this material. Our study demonstrates that the combination of orbital cross sections for the constituent elements and broadening schemes for the spectral functions are crucial to explain the detailed structures of the experimental electronic spectra. Our magnetic excitation spectra computed from the LDA+DMFT result conform well with the inelastic neutron scattering data.

Place, publisher, year, edition, pages
American Physical Society, 2018. Vol. 97, no 12, article id 125120
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URN: urn:nbn:se:kth:diva-224813DOI: 10.1103/PhysRevB.97.125120ISI: 000427602000002Scopus ID: 2-s2.0-85043987943OAI: oai:DiVA.org:kth-224813DiVA, id: diva2:1193575
Funder
Swedish Energy AgencyCarl Tryggers foundation Swedish Research CouncilKnut and Alice Wallenberg Foundation, 2012.0031 2013.0020
Note

QC 20180327

Available from: 2018-03-27 Created: 2018-03-27 Last updated: 2018-04-11Bibliographically approved

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Hellsvik, JohanDelin, Anna
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