P. A. Agzamova | Searcharxiv

arXiv2021

The crystal structure, chemical bonding and magnetic properties of the intercalation compounds Cr$_x$ZrTe$_2$ ($x$ = 0-0.3)

New intercalation compounds Cr$_x$ZrTe$_2$ were synthesized in the Cr concentration range of x=0-0.3. A thorough study of the crystal and electronic structure has been performed. It was found that there is competition in the distribution of the Cr atoms over the octa- and tetrahedral sites in the van der Waals gap, depending on the Cr content. The ordering of the Cr atoms was found at x = 0.25; at the same time, the lattice symmetry decreases from trigonal P-3m1 to monoclinic F2/m. This ordering stabilizes the octahedral coordination of the Cr atoms by Te atoms. The analysis of the experimental data on the electronic structure and DOS calculations showed that the Cr 3d states are spin-split.

cond-mat.mtrl-sci↗

arXiv2020

Structural stability of CuAl$_{2}$O$_{4}$ under pressure

Structural properties of CuAl$_{2}$O$_{4}$, which was recently argued to show unusual suppression of the Jahn-Teller distortions by the spin-orbit coupling, are investigated under pressures up to 6 GPa. Analysis of X-ray powder diffraction experiments shows that CuAl$_{2}$O$_{4}$ gets unstable and decomposes onto CuO and Al$_{2}$O$_{3}$ at pressures $\sim$ 6 GPa and temperature $\sim$ 1000 K. This finding is complemented by the DFT+U+SOC calculations, which demonstrate that this instability is partially driven by a (relatively) large compressibility of strongly Jahn-Teller distorted CuO.

cond-mat.str-el↗