Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Orbital-selective Peierls phase in the metallic dimerized chain
  MoOCl$_2$   Using {\it ab initio} density functional theory, here we systematically study
the monolayer MoOCl$_2$ with a $4d^2$ electronic configuration. Our main
results is that an orbital-selective Peierls phase (OSPP) develops in
MoOCl$_2$, resulting in the dimerization of the Mo chain along the $b$-axis.
Specifically, the Mo-$d_{xy}$ orbitals form robust molecular-orbital states
inducing localized $d_{xy}$ singlet dimers, while the Mo-$d_{xz/yz}$ orbitals
remain delocalized and itinerant. Our study shows that MoOCl$_2$ is globally
metallic, with the Mo-$d_{xy}$ orbital bonding-antibonding splittings opening a
gap and the Mo-$d_{xz/yz}$ 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 $3d^2$ configuration, as in CrOCl$_2$.

13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th
8
The categories of this paper are: hep-ex
2
The categories of this paper are: math
35
The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
30
The categories of this paper are: q-alg
29
The categories of this paper are: funct-an
6
The categories of this paper are: astro-ph
25
The categories of this paper are: patt-sol
5
The categories of this paper are: gr-qc
24
The categories of this paper are: dg-ga
32
The categories of this paper are: atom-ph
33
The categories of this paper are: plasm-ph