First-principles characterization of the magnetic properties of Cu${}_2$(OH)${}_3$Br

Abstract

Low dimensional spin-1/2 transition metal oxides and oxyhalides continue to be at the forefront of research investigating nonclassical phases such as quantum spin liquids. In this study, we examine the magnetic properties of the oxyhalide ${\text{Cu}}_2{\text{(OH)}}_3\text{Br}$ in the botallackite structure using first-principles density functional theory, linear spin-wave theory, and exact diagonalization calculations. This quasi-2D system consists of ${\text{Cu}}^{2+}$ $\mathrm{S}=1/2$ moments arranged on a distorted triangular lattice. Our exact diagonalization calculations, which rely on a first-principles-based magnetic model, generate spectral functions consistent with inelastic neutron scattering (INS) data. By performing computational experiments to disentangle the chemical and steric effects of the halide ions, we find that the dominant effect of the halogen ions is steric in the ${\text{Cu}}_2{\text{(OH)}}_3\text{X}$ series of compounds.

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Cited by in corpus (4)

• Coupled frustrated ferromagnetic and antiferromagnetic quantum spin chains in the quasi-one-dimensional mineral antlerite, Cu${}_3$SO${}_4$(OH)${}_4$
• Magnetic Phase Diagram of Rouaite, Cu${}_2$(OH)${}_3$NO${}_3$
• Self-similarity of spectral response functions for fractional quantum Hall states
• High-field magnetic properties of the alternating ferro-antiferromagnetic spin-chain compound Cu${}_2$(OH)${}_3$Br