Electronic Structure of Chromium Trihalides beyond Density Functional Theory

Abstract

We explore the electronic band structure of free standing monolayers of chromium trihalides, CrX\textsubscript{3}{, X= Cl, Br, I}, within an advanced \emph{ab-initio} theoretical approach based in the use of Green's function functionals. We compare the local density approximation with the quasi-particle self-consistent \emph{GW} approximation (QS\emph{GW}) and its self-consistent extension (QS$G\hat{W}$) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction \emph{W}. We show that at all levels of theory, the valence band consistently changes shape in the sequence Cl{\textrightarrow}Br{\textrightarrow}I, and the valence band maximum shifts from the M point to the $\Gamma$ point. However, the details of the transition, the one-particle bandgap, and the eigenfunctions change considerably going up the ladder to higher levels of theory. The eigenfunctions become more directional, and at the M point there is a strong anisotropy in the effective mass. Also the dynamic and momentum dependent self energy shows that QS$G\hat{W}$ adds to the localization of the systems in comparison to the QS\emph{GW} thereby leading to a narrower band and reduced amount of halogens in the valence band manifold.

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Cited by in corpus (21)

• QS$G\hat{W}$: Quasiparticle Self consistent $GW$ with ladder diagrams in $W$
• Spin Dynamics in van der Waals Magnetic Systems
• Paramagnetic Electronic Structure of CrSBr: Comparison between Ab Initio GW Theory and Angle-Resolved Photoemission Spectroscopy
• Excitons in Bulk and Layered Chromium Tri-Halides: From Frenkel to the Wannier-Mott Limit
• First principles vs second principles: Role of charge self-consistency in strongly correlated systems
• Giant exchange splitting in the electronic structure of A-type 2D antiferromagnet CrSBr
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• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Distinct Magneto-Optical Response of Frenkel and Wannier Excitons in CrSBr
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Dispersive dark excitons in van der Waals ferromagnet CrI3
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