Orbital-selective Peierls phase in the metallic dimerized chain MoOCl2

Using ab initio density functional theory, here we systematically study the monolayer MoOCl2 with a 4d2 electronic configuration. Our main result is that an orbital-selective Peierls phase (OSPP) develops in MoOCl2, resulting in the dimerization of the Mo chain along the b axis. Specifically, the Mo...

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Bibliographic Details
Published in:Physical review. B 2021-08, Vol.104 (6)
Main Authors: Zhang, Yang, Lin, Ling-Fang, Moreo, Adriana, Dagotto, Elbio
Format: Article
Language:English
Subjects:
1-dimensional systems
Chains
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Configurations
Density functional theory
Dimerization
Dimers
first-principles calculations
orbital order
Orbitals
Peierls transition
phase transitions
strongly correlated systems
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Summary:Using ab initio density functional theory, here we systematically study the monolayer MoOCl2 with a 4d2 electronic configuration. Our main result is that an orbital-selective Peierls phase (OSPP) develops in MoOCl2, resulting in the dimerization of the Mo chain along the b axis. Specifically, the Mo-dxy orbitals form robust molecular-orbital states inducing localized dxy singlet dimers, while the Mo-dxz/yz orbitals remain delocalized and itinerant. Our study shows that MoOCl2 is globally metallic, with the Mo- d x y orbital bonding-antibonding splittings opening a gap and the Mo- dxz/yz orbitals contributing to the metallic conductivity. Overall, the results resemble the recently much discussed orbital-selective Mott phase but with the localized band induced by a Peierls distortion instead of Hubbard interactions. Finally, we also qualitatively discuss the possibility of OSPP in the 3d2 configuration, as in CrOCl2 .
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.104.L060102