Comparative study between two quantum spin systems KCuCl$_{3}$ and TlCuCl$_{3}$

Preprint

26 September 2002

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0203526

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.

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Version 1, 2002-03-26, ArXiv
Version 2, 2002-09-26, ArXiv
Published version: Europhysics Letters, 60 (2), 309.

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