2021/05/23 by A. S. Shkvarin, A. A. Titov, А. А. Титов +13
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Chemistry #Computational chemistry #Crystal structure #Crystallography #Electronic structure #Inorganic Chemistry and Materials #Inorganic chemistry #Intercalation (chemistry) #Lattice (music) #MXene and MAX Phase Materials #Materials science #Molecule #Monoclinic crystal system #Octahedron #Physics #cond-mat.mtrl-sci #van der Waals force
paper · pdf · doi:10.1016/j.mseb.2021.115218
published as Materials Science and Engineering: B, Volume 270, August 2021, 115218
openalex created_date 2021/05/10 · openalex publication_date 2021/05/23 · arxiv created 2021/05/24 · arxiv updated 2021/05/25 · openalex updated_date 2026/08/05
New intercalation compounds CrxZrTe2 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.