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Orbital-selective Peierls phase in the metallic dimerized chain MoOCl2

, Ling-Fang Lin, Adriana Moreo, Elbio Dagotto
Published: 9 August 2021

Abstract: 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-dxy 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.
Keywords: / http / mrow / msub / OSPP / math xmlns

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