Modified kagome physics in the natural spin-1/2 kagome lattice systems - kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2

TL;DR

This paper investigates natural spin-1/2 kagome lattice minerals, kapellasite and haydeeite, revealing how additional couplings influence their magnetic properties through electronic structure calculations and exact diagonalization.

Contribution

It introduces a realistic model including intrinsic couplings beyond the ideal kagome lattice, providing new insights into their magnetic ground states.

Findings

Couplings across kagome hexagons significantly affect magnetic ground states

Electronic structure calculations support the realistic model

Predictions can be tested with neutron scattering, thermodynamics, and NMR data

Abstract

The recently discovered natural minerals Cu3Zn(OH)6Cl2 and Cu3Mg(OH)6Cl2 are spin 1/2 systems with an ideal kagome geometry. Based on electronic structure calculations, we develop a realistic model which includes couplings across the kagome hexagons beyond the original kagome model that are intrinsic in real kagome materials. Exact diagonalization studies for the derived model reveal a strong impact of these couplings on the magnetic ground state. Our predictions could be compared to and supplied with neutron scattering, thermodynamic and NMR data.