Lattice dynamics in the spin-1/2 frustrated kagome compound herbertsmithite (2002.04042v1)

Abstract: We investigate the lattice dynamics in the spin-1/2 frustrated kagome compound herbertsmithite ZnCu$_3$(OH)$_6$Cl$_2$ by a combination of infrared spectroscopy measurements and ab initio density functional theory calculations, and provide an unambiguous assignment of infrared-active lattice vibrations involving in-plane and out-of-plane atom displacements in the kagome layers. Upon cooling, non-thermal red-shifts and broadening appear specifically for modes that deform the kagome layer or affect the Cu-O-Cu bond angles, thus creating pronounced modifications of the antiferromagnetic exchange coupling. Our results indicate the presence of a strong magnetoelastic coupling to the spin system. We discuss the effects of this coupling and its relation to recent experiments reporting a global symmetry reduction of the kagome lattice symmetry.