Theory of interaction-induced charge order in CrSBr
Fuente:
arXiv
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866913910920052736 |
|---|---|
| author | Cui, Zhi-Hao Millis, Andrew J. Reichman, David R. |
| author_facet | Cui, Zhi-Hao Millis, Andrew J. Reichman, David R. |
| contents | CrSBr is a layered van der Waals insulator with a quasi one-dimensional electronic structure and in-plane ferromagnetic order. Recent experimental work on Li-doped CrSBr reveals quasi-1D charge modulated states. In this study, we develop ab initio effective models for CrSBr to investigate these states and solve them using mean-field theory and density matrix embedding theory. The models are parametrized using density functional theory, the constrained random phase approximation, and the Rytova-Keldysh form of the long-range Coulomb interaction. Our simulations indicate the emergence of a charge density wave state characterized by cosine-like intra-chain density modulations and inter-chain phase shifts that minimize the Coulomb repulsion. Notably, at a doping level corresponding to $1/n$ electron per CrSBr unit, the most stable pattern exhibits a periodicity of $n$ cells, in agreement with experimental observations and Peierls' instability arguments. Moreover, we demonstrate that the inter-chain order is sensitive to the range of Coulomb interactions. If the interaction is hard-truncated to a short-ranged form, some localized stripe-like states are computationally favored. This work provides an ab initio framework for understanding the interplay of competing electronic and magnetic phases in CrSBr and related materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_18649 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Theory of interaction-induced charge order in CrSBr Cui, Zhi-Hao Millis, Andrew J. Reichman, David R. Materials Science Strongly Correlated Electrons Chemical Physics CrSBr is a layered van der Waals insulator with a quasi one-dimensional electronic structure and in-plane ferromagnetic order. Recent experimental work on Li-doped CrSBr reveals quasi-1D charge modulated states. In this study, we develop ab initio effective models for CrSBr to investigate these states and solve them using mean-field theory and density matrix embedding theory. The models are parametrized using density functional theory, the constrained random phase approximation, and the Rytova-Keldysh form of the long-range Coulomb interaction. Our simulations indicate the emergence of a charge density wave state characterized by cosine-like intra-chain density modulations and inter-chain phase shifts that minimize the Coulomb repulsion. Notably, at a doping level corresponding to $1/n$ electron per CrSBr unit, the most stable pattern exhibits a periodicity of $n$ cells, in agreement with experimental observations and Peierls' instability arguments. Moreover, we demonstrate that the inter-chain order is sensitive to the range of Coulomb interactions. If the interaction is hard-truncated to a short-ranged form, some localized stripe-like states are computationally favored. This work provides an ab initio framework for understanding the interplay of competing electronic and magnetic phases in CrSBr and related materials. |
| title | Theory of interaction-induced charge order in CrSBr |
| topic | Materials Science Strongly Correlated Electrons Chemical Physics |
| url | https://arxiv.org/abs/2502.18649 |