TY  - JOUR
AU  - Voss, Lennart
AU  - Gaida, Nico Alexander
AU  - Hansen, Anna-Lena
AU  - Etter, Martin
AU  - Wolff, Niklas
AU  - Duppel, Viola
AU  - Lotnyk, Andriy
AU  - Bensch, Wolfgang
AU  - Ebert, Hubert
AU  - Mankovsky, Sergey
AU  - Polesya, Svitlana
AU  - Bhat, Shrikant
AU  - Farla, Robert
AU  - Hasegawa, Masashi
AU  - Sasaki, Takuya
AU  - Niwa, Ken
AU  - Kienle, Lorenz
TI  - Synthesis and in-depth structure determination of a novel metastable high-pressure CrTe<sub>3</sub> phase
JO  - Journal of applied crystallography
VL  - 57
IS  - 3
SN  - 1600-5767
CY  - Chester, UK
PB  - Wiley-Blackwell
M1  - PUBDB-2024-05809
SP  - 755-769
PY  - 2024
N1  - Financial support by the German Research Foundation (DFG KI 1263/20-1) is acknowledged
AB  - This study reports the synthesis and crystal structure determination of a novel CrTe<sub>3</sub> 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<sub>3</sub> 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:38846770
UR  - <Go to ISI:>//WOS:001256619300017
DO  - DOI:10.1107/S1600576724002711
UR  - https://bib-pubdb1.desy.de/record/614269
ER  -