Refine Search

New Search

Results: 3

(searched for: doi:10.1088/0256-307x/38/7/077501)
Save to Scifeed
Page of 1
Articles per Page
by
Show export options
  Select all
Jun Zhou, Xiaohe Song, Jianwei Chai, Nancy Lai Mun Wong, Xiaoguang Xu, Yong Jiang, Yuan Ping Feng, ,
Published: 2 October 2021
Journal of Alloys and Compounds, Volume 893; https://doi.org/10.1016/j.jallcom.2021.162223

The publisher has not yet granted permission to display this abstract.
Xiaojun Xin, , Rui Pang, Xingqiang Shi,
Published: 1 September 2021
Applied Surface Science, Volume 570; https://doi.org/10.1016/j.apsusc.2021.151126

The publisher has not yet granted permission to display this abstract.
, Ling-Fang Lin, Adriana Moreo, Elbio Dagotto
Physical Review B, Volume 104; https://doi.org/10.1103/physrevb.104.l060102

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.
Page of 1
Articles per Page
by
Show export options
  Select all
Back to Top Top