% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Mikhailova:637655,
      author       = {Mikhailova, Daria and Avdoshenko, Stanislav M. and Avdeev,
                      Maxim and Hanfland, Michael and Schwarz, Ulrich and Prots,
                      Yurii and Sarapulova, Angelina and Glazyrin, Konstantin and
                      Dubrovinsky, Leonid and Senyshyn, Anatoliy and Engel, Jens
                      and Ehrenberg, Helmut and Tsirlin, Alexander A.},
      title        = {{M}etallization without {C}harge {T}ransfer in
                      {C}u{R}e{O}$_4$ {P}errhenate under {P}ressure},
      journal      = {Inorganic chemistry},
      volume       = {64},
      number       = {12},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2025-03881},
      pages        = {6010 - 6022},
      year         = {2025},
      abstract     = {Using high-pressure synchrotron X-ray diffraction combined
                      with Raman spectroscopy and density-functional calculations,
                      we determined the sequence of the pressure-induced
                      transformations in CuReO$_4$. At 1.5 GPa, the lattice
                      symmetry changes from I4$_1$cd to I4$_1$/a with the
                      transformation of isolated ReO$_4$-tetrahedra into infinite
                      chains of ReO$_6$-octahedra. The second, isosymmetric
                      transition at 7 GPa leads to the formation of a NbO$_2$-type
                      structure with the octahedral oxygen coordination for both
                      Cu$^{1+}$ and Re$^{7+}$ cations. Both transitions are of the
                      first order and accompanied by discontinuities in the
                      unit-cell volume of 7 and 14\%, respectively.
                      Density-functional calculations predict the metallic state
                      of the high-pressure NbO$_2$-type phase of CuReO$_4$, and
                      this prediction is in-line with the disappearance of the
                      Raman signal above 7 GPa and visual observations
                      (darkness/reflection of the sample). This metallization is
                      caused by the increased bandwidth of both Cu 3d and Re 5d
                      bands without any significant charge transfer between Cu and
                      Re. At ambient pressure, the crystal structure of CuReO$_4$
                      is retained between 4 and 700 K (melting point), showing a
                      negative thermal expansion along the c-axis and a positive
                      expansion along the a-axis within the entire temperature
                      range.},
      cin          = {DOOR ; HAS-User / FS DOOR-User / FS-PETRA-D / XFEL-User},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      $I:(DE-H253)FS_DOOR-User-20241023$ /
                      I:(DE-H253)FS-PETRA-D-20210408 /
                      I:(DE-H253)XFEL-User-20170713},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-H253)D-B2-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.inorgchem.4c05051},
      url          = {https://bib-pubdb1.desy.de/record/637655},
}