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

TL;DR

This study synthesizes and analyzes Cr$_x$ZrTe$_2$ intercalation compounds, revealing how Cr atom distribution affects crystal structure, electronic properties, and magnetic behavior, with notable ordering at specific compositions.

Contribution

It provides new insights into the crystal structure, site occupancy, and electronic states of Cr$_x$ZrTe$_2$, highlighting the effects of Cr concentration on structural and magnetic properties.

Findings

Cr atoms occupy octahedral and tetrahedral sites with competition depending on Cr content.

Cr ordering occurs at x=0.25, reducing lattice symmetry from trigonal to monoclinic.

Cr 3d states are spin-split, indicating magnetic interactions.

Abstract

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.