Multistep approach to microscopic models for frustrated quantum magnets: the case of the natural mineral azurite.
Phys Rev Lett
; 106(21): 217201, 2011 May 27.
Article
em En
| MEDLINE
| ID: mdl-21699334
ABSTRACT
The natural mineral azurite Cu(3)(CO(3))(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.
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MEDLINE
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En
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Phys Rev Lett
Ano de publicação:
2011
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Article
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Alemanha