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 cosinelike intrachain density modulations and interchain 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 interchain order is sensitive to the range of Coulomb interactions. If the interaction is hard truncated to a short-ranged form, some localized stripelike 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.

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• Charge density waves
• Electronic structure
• Stripes
• Strongly correlated systems
• van der Waals systems
• First-principles calculations
• Quantum chemistry methods