@article{TEXTUAL,
      recid = {13401},
      author = {Layek, Samar and Greenberg, Eran and Chariton, Stella and  Bykov, Maxim and Bykova, Elena and Trots, Dmytro M. and  Kurnosov, Alexander V. and Chuvashova, Irina and  Ovsyannikov, Sergey V. and Leonov, Ivan and Rozenberg,  Gregory Kh.},
      title = {Verwey-Type Charge Ordering and Site-Selective Mott  Transition in  Fe<sub>4</sub>O<sub>5</sub> under  Pressure},
      journal = {Journal of the American Chemical Society},
      address = {2022-06-01},
      number = {TEXTUAL},
      abstract = {The metal–insulator transition driven by electronic  correlations is one of the most fundamental concepts in  condensed matter. In mixed-valence compounds, this  transition is often accompanied by charge ordering (CO),  resulting in the emergence of complex phases and unusual  behaviors. The famous example is the archetypal  mixed-valence mineral magnetite,  Fe<sub>3</sub>O<sub>4</sub>, exhibiting a complex  charge-ordering below the Verwey transition, whose nature  has been a subject of long-time debates. In our study,  using high-resolution X-ray diffraction supplemented by  resistance measurements and DFT+DMFT calculations, the  electronic, magnetic, and structural properties of recently  synthesized mixed-valence Fe<sub>4</sub>O<sub>5</sub> are  investigated under pressure to ∼100 GPa. Our calculations,  consistent with experiment, reveal that at ambient  conditions Fe<sub>4</sub>O<sub>5</sub> is a narrow-gap  insulator characterized by the original Verwey-type CO.  Under pressure Fe<sub>4</sub>O<sub>5</sub> undergoes a  series of electronic and magnetic-state transitions with an  unusual compressional behavior above ∼50 GPa. A  site-dependent collapse of local magnetic moments is  followed by the site-selective insulator-to-metal  transition at ∼84 GPa, occurring at the octahedral Fe  sites. This phase transition is accompanied by a 2+ to 3+  valence change of the prismatic Fe ions and collapse of CO.  We provide a microscopic explanation of the complex charge  ordering in Fe<sub>4</sub>O<sub>5</sub> which “unifies” it  with the behavior of two archetypal examples of charge- or  bond-ordered materials, magnetite and rare-earth nickelates  (RNiO3). We find that at low temperatures the Verwey-type  CO competes with the “trimeron”/“dimeron” charge ordered  states, allowing for pressure/temperature tuning of charge  ordering. Summing up the available data, we present the  pressure–temperature phase diagram of  Fe<sub>4</sub>O<sub>5</sub>.},
      url = {http://knowledge.uchicago.edu/record/13401},
}