Comparative study between two quantum spin systems KCuCl${}_3$ and TlCuCl${}_3$

Abstract

We have performed an {\it ab initio} study of the electronic structure of two isostructural quantum spin systems, KCuCl${}_3$ and TlCuCl${}_3$, which have recently attracted much attention due to their unconventional magnetic properties. Our first-principles analysis shows unambiguously the role of Tl, as opposed to structural differences between the two compounds, in making TlCuCl${}_3$ a {\it strongly} coupled s=1/2 dimer system compared to KCuCl${}_3$ which shows a {\it weakly} coupled s=1/2 dimer behavior. Good agreement with the existing analysis of inelastic neutron scattering results has been observed.

minor changes in text with additional references; in EPL format

References in corpus (1)

• Magnon Dispersion in the Field-Induced Magnetically Ordered Phase of TlCuCl3

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