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

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

2002-03-26

arxiv.org/abs/cond-mat/0203526v2

Europhysics Letters, Vol. 60, n. 2, 15 October 2002

Physics

Condensed Matter

Materials Science

minor changes in text with additional references; in EPL format

Scientific paper

10.1209/epl/i2002-00351-x

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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