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@ARTICLE{Mutter:893309,
      author       = {Mutter, Daniel and Urban, Daniel F. and Elsässer,
                      Christian and Schierholz, Roland and Heuer, Sabrina and
                      Ohlerth, Thorsten and Kungl, Hans and Eichel, Rüdiger-A.},
      title        = {{D}efects and phase formation in non-stoichiometric
                      {L}a{F}e{O}$_3$: a combined theoretical and experimental
                      study},
      journal      = {Chemistry of materials},
      volume       = {33},
      number       = {24},
      issn         = {0897-4756},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {FZJ-2021-02683},
      pages        = {25},
      year         = {2021},
      abstract     = {The defect chemistry of perovskite compounds is directly
                      related to the stoichiometry and to the valence states of
                      the transition metal ions. Such relations are of high
                      interest as they offer the possibility to influence the
                      catalytic activity of perovskites for the application in
                      solid-oxide fuel- and electrolyser cells. Combining
                      theoretical and experimental approaches, we explore the
                      feasibility of actively manipulating the valence state of Fe
                      and the concentration of point defects by synthesizing
                      non-stoichiometric LaFeO$_3$ (LFO). In the theoretical part,
                      formation energies and concentrations of point defects were
                      determined as a function of processing conditions by
                      first-principles DFT+U calculations. Based on the DFT+U
                      results, significant compositional deviations from
                      stoichiometric LFO cannot be expected by providing rich or
                      poor conditions of the oxidic precursor compounds
                      (Fe$_2$O$_3$ and La$_2$O$_3$) in a solid-state processing
                      route. In the experimental part, LFO was synthesized with a
                      targeted La-site deficiency. We analyze the resulting phases
                      in detail by X-ray diffraction and dedicated microscopy
                      methods, namely scanning electron microscopy (SEM) and
                      (scanning) transmission electron Microscopy ((S)TEM) in
                      combination with energy dispersive X-ray spectroscopy (EDS)
                      and electron energy-loss spectrometry (EELS). Instead of a
                      variation of the La/Fe ratio, a mixture of two phases,
                      Fe$_2$O$_3$/LaFeO$_3$, was observed resulting in an
                      invariant charge state of Fe, which is in line with the
                      theoretical results. We discuss our findings with respect to
                      partly differing assumptions made in previously published
                      studies on this material system.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {1223 - Batteries in Application (POF4-122) / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF4-1223 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      eprint       = {2106.09571},
      howpublished = {arXiv:2106.09571},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2106.09571;\%\%$},
      UT           = {WOS:000731152800001},
      doi          = {10.1021/acs.chemmater.1c02106},
      url          = {https://juser.fz-juelich.de/record/893309},
}