Unmasking charge transfer in the Misfits: ARPES and ab initio prediction of electronic structure in layered incommensurate systems without artificial strain

Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incomme...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2024-07
Main Authors: Drake Niedzielski, Faeth, Brendan D, Goodge, Berit H, Sinha, Mekhola, McQueen, Tyrel M, Kourkoutis, Lena F, Arias, Tomás A
Format: Article
Language:English
Subjects:
Bonding strength
Charge materials
Charge transfer
Electronic structure
Interlayers
Valence band
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Common belief is that the large band shifts observed in incommensurate misfit compounds, e.g. (LaSe)1.14(NbSe2)2, are due to interlayer charge transfer. In contrast, our analysis, based on both ARPES measurements and a specialized ab initio framework employing only quantities well defined in incommensurate materials, demonstrates that the large band shifts instead reflect changes in valence band hybridization and interlayer bonding. The strong alignment of our ab initio predictions and ARPES measurements confirms our understanding of the incommensurate electronic structure and charge transfer.
ISSN:2331-8422