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000614269 1001_ $$0P:(DE-HGF)0$$aVoss, Lennart$$b0$$eCorresponding author
000614269 245__ $$aSynthesis and in-depth structure determination of a novel metastable high-pressure CrTe$_3$ phase
000614269 260__ $$aChester, UK$$bWiley-Blackwell$$c2024
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000614269 500__ $$aFinancial support by the German Research Foundation (DFG KI 1263/20-1) is acknowledged
000614269 520__ $$aThis 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.
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000614269 7001_ $$0P:(DE-H253)PIP1021770$$aGaida, Nico Alexander$$b1
000614269 7001_ $$0P:(DE-H253)PIP1011969$$aHansen, Anna-Lena$$b2
000614269 7001_ $$0P:(DE-H253)PIP1018552$$aEtter, Martin$$b3
000614269 7001_ $$0P:(DE-H253)PIP1096097$$aWolff, Niklas$$b4
000614269 7001_ $$aDuppel, Viola$$b5
000614269 7001_ $$aLotnyk, Andriy$$b6
000614269 7001_ $$0P:(DE-H253)PIP1007359$$aBensch, Wolfgang$$b7
000614269 7001_ $$aEbert, Hubert$$b8
000614269 7001_ $$aMankovsky, Sergey$$b9
000614269 7001_ $$aPolesya, Svitlana$$b10
000614269 7001_ $$0P:(DE-H253)PIP1015084$$aBhat, Shrikant$$b11
000614269 7001_ $$0P:(DE-H253)PIP1080589$$aFarla, Robert$$b12
000614269 7001_ $$aHasegawa, Masashi$$b13
000614269 7001_ $$aSasaki, Takuya$$b14
000614269 7001_ $$aNiwa, Ken$$b15
000614269 7001_ $$0P:(DE-H253)PIP1015170$$aKienle, Lorenz$$b16$$eCorresponding author
000614269 77318 $$2Crossref$$3journal-article$$a10.1107/s1600576724002711$$bInternational Union of Crystallography (IUCr)$$d2024-05-24$$n3$$p755-769$$tJournal of Applied Crystallography$$v57$$x1600-5767$$y2024
000614269 773__ $$0PERI:(DE-600)2020879-0$$a10.1107/S1600576724002711$$gVol. 57, no. 3, p. 755 - 769$$n3$$p755-769$$tJournal of applied crystallography$$v57$$x1600-5767$$y2024
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