Electronic structure of rhombohedral Cr X3( X = Br , Cl , I ) van der Waals crystals

We perform a comprehensive analysis of both the chemical and correlated electronic structure reconstruction of rhombohedral Cr X3 ( X = Br , Cl , I ) van der Waals bulk crystals. Using the generalized gradient approximation (GGA) plus dynamical mean-field theory we explicitly demonstrate the importa...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B 2021-06, Vol.103 (23), p.1
Main Authors: Craco, L, Carara, S Carara, Shao, Y-C, Chuang, Y-D, Freelon, B
Format: Article
Language:English
Subjects:
Chromium bromides
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Crystal structure
Density of states
Electron states
Electronic structure
Electrons
Elementary excitations
First-principles calculations
Magnetic materials
Mean field theory
Reconstruction
X ray absorption
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We perform a comprehensive analysis of both the chemical and correlated electronic structure reconstruction of rhombohedral Cr X3 ( X = Br , Cl , I ) van der Waals bulk crystals. Using the generalized gradient approximation (GGA) plus dynamical mean-field theory we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of emergent Kondo quasiparticles and Mott localized electronic states, showing the interplay between material-dependent one-electron GGA line-shape and multiorbital electronic interactions. To probe the correlated paramagnetic electronic state we performed x-ray absorption spectroscopy measurements for CrCl3 and CrBr3 bulk crystals. Our correlated many-body study is relevant to understanding the electronic structure reconstruction of paramagnetic Cr-trihalide crystals and should be widely applicable to other van der Waals magnetic materials.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.103.235119