Orbital-selective Peierls phase in the metallic dimerized chain MoOCl2
Abstract: Using ab initio density functional theory, here we systematically study the monolayer with a electronic configuration. Our main result is that an orbital-selective Peierls phase (OSPP) develops in , resulting in the dimerization of the Mo chain along the axis. Specifically, the Mo- orbitals form robust molecular-orbital states inducing localized singlet dimers, while the Mo- orbitals remain delocalized and itinerant. Our study shows that is globally metallic, with the Mo- orbital bonding-antibonding splittings opening a gap and the Mo- 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 configuration, as in .
Keywords: www.w3.org/1998/Math/MathML / http / mrow / msub / OSPP / math xmlns
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