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@ARTICLE{Voss:614269,
      author       = {Voss, Lennart and Gaida, Nico Alexander and Hansen,
                      Anna-Lena and Etter, Martin and Wolff, Niklas and Duppel,
                      Viola and Lotnyk, Andriy and Bensch, Wolfgang and Ebert,
                      Hubert and Mankovsky, Sergey and Polesya, Svitlana and Bhat,
                      Shrikant and Farla, Robert and Hasegawa, Masashi and Sasaki,
                      Takuya and Niwa, Ken and Kienle, Lorenz},
      title        = {{S}ynthesis and in-depth structure determination of a novel
                      metastable high-pressure {C}r{T}e$_3$ phase},
      journal      = {Journal of applied crystallography},
      volume       = {57},
      number       = {3},
      issn         = {1600-5767},
      address      = {Chester, UK},
      publisher    = {Wiley-Blackwell},
      reportid     = {PUBDB-2024-05809},
      pages        = {755-769},
      year         = {2024},
      note         = {Financial support by the German Research Foundation (DFG KI
                      1263/20-1) is acknowledged},
      abstract     = {This study reports the synthesis and crystal structure
                      determination of a novel CrTe$_3$ phase using various
                      experimental and theoretical methods. The average
                      stoichiometry and local phase separation of this quenched
                      high-pressure phase were characterized by ex situ
                      synchrotron powder X-ray diffraction and total scattering.
                      Several structural models were obtained using simulated
                      annealing, but all suffered from an imperfect Rietveld
                      refinement, especially at higher diffraction angles.
                      Finally, a novel stoichiometrically correct crystal
                      structure model was proposed on the basis of electron
                      diffraction data and refined against powder diffraction data
                      using the Rietveld method. Scanning electron
                      microscopy–energy-dispersive X-ray spectrometry (EDX)
                      measurements verified the targeted 1:3 (Cr:Te) average
                      stoichiometry for the starting compound and for the quenched
                      high-pressure phase within experimental errors. Scanning
                      transmission electron microscopy (STEM)–EDX was used to
                      examine minute variations of the Cr-to-Te ratio at the
                      nanoscale. Precession electron diffraction (PED) experiments
                      were applied for the nanoscale structure analysis of the
                      quenched high-pressure phase. The proposed monoclinic model
                      from PED experiments provided an improved fit to the X-ray
                      patterns, especially after introducing atomic anisotropic
                      displacement parameters and partial occupancy of Cr atoms.
                      Atomic resolution STEM and simulations were conducted to
                      identify variations in the Cr-atom site-occupancy factor. No
                      significant variations were observed experimentally for
                      several zone axes. The magnetic properties of the novel
                      CrTe$_3$ phase were investigated through temperature- and
                      field-dependent magnetization measurements. In order to
                      understand these properties, auxiliary theoretical
                      investigations have been performed by first-principles
                      electronic structure calculations and Monte Carlo
                      simulations. The obtained results allow the observed
                      magnetization behavior to be interpreted as the consequence
                      of competition between the applied magnetic field and the
                      Cr–Cr exchange interactions, leading to a decrease of the
                      magnetization towards T = 0 K typical for
                      antiferromagnetic systems, as well as a field-induced
                      enhanced magnetization around the critical temperature due
                      to the high magnetic susceptibility in this region.},
      cin          = {DOOR ; HAS-User / FS-PETRA-D},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PETRA-D-20210408},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3},
      experiment   = {EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:38846770},
      UT           = {WOS:001256619300017},
      doi          = {10.1107/S1600576724002711},
      url          = {https://bib-pubdb1.desy.de/record/614269},
}