Linear Trimer Formation with Antiferromagnetic Ordering in 1 T-CrSe2 Originating from Peierls-like Instabilities and Interlayer Se-Se Interactions
Journal article, 2019
Anomalous successive structural transitions in layered 1T-CrSe 2 with an unusual Cr 4+ valency were investigated by synchrotron X-ray diffraction. 1T-CrSe 2 exhibits dramatic structural changes in in-plane Cr-Cr and interlayer Se-Se distances, which originate from two interactions: (i) in-plane Cr-Cr interactions derived from Peierls-like trimerization instabilities on the orbitally assisted one-dimensional chains and (ii) interlayer Se-Se interactions through p-p hybridization. As a result, 1T-CrSe 2 has the unexpected ground state of an antiferromagnetic metal with multiple Cr linear trimers with three-center-two-electron σ bonds. Interestingly, partial substitution of Se for S atoms in 1T-CrSe 2 changes the ground state from an antiferromagnetic metal to an insulator without long-range magnetic ordering, which is due to the weakening of interlayer interactions between anions. The unique low-temperature structures and electronic states of this system are determined by the competition and cooperation of in-plane Cr-Cr and interlayer Se-Se interactions.
Author
Shintaro Kobayashi
Nagoya University
Naoyuki Katayama
Nagoya University
Taishun Manjo
Nagoya University
Hiroaki Ueda
Kyoto University
Chishiro Michioka
Kyoto University
Jun Sugiyama
Toyota Central Research Development Laboratory Inc
Yasmine Sassa
Uppsala University
Chalmers, Physics, Materials Physics
Ola Kenji Forslund
Royal Institute of Technology (KTH)
Martin Månsson
Royal Institute of Technology (KTH)
Kazuyoshi Yoshimura
Kyoto University
Hiroshi Sawa
Nagoya University
Inorganic Chemistry
0020-1669 (ISSN) 1520-510X (eISSN)
Vol. 58 21 14304-14315Subject Categories
Inorganic Chemistry
Theoretical Chemistry
Condensed Matter Physics
DOI
10.1021/acs.inorgchem.9b00186