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          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2013     Display Documents



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ID: 668943.0, MPI für Chemische Physik fester Stoffe / publications 2013
Two energy scales of spin dimers in clinoclase Cu3(AsO4)(OH)3
Authors:Lebernegg, S.; Tsirlin, A. A.; Janson, O.; Rosner, H.
Language:English
Date of Publication (YYYY-MM-DD):2013-06-13
Title of Journal:Physical Review B
Volume:87
Issue / Number:23
Start Page:235117-1
End Page:235117-10
Sequence Number of Article:235117
Review Status:not specified
Audience:Not Specified
Abstract / Description:Magnetic susceptibility measurements and a microscopic magnetic model of the mineral clinoclase Cu-3(AsO4)(OH)(3) are reported. This spin-1/2 material can be well described as a combination of two nonequivalent spin dimers with the sizable magnetic couplings of J similar or equal to 700 K and J(D2) similar or equal to 300 K but only small interdimer couplings. Based on density functional theory calculations, we pinpoint the location of dimers in the rather complex crystal structure. Counterintuitively, the largest exchange coupling operates between the structural Cu2O6 dimers. Additionally, we investigate magnetostructural correlations in Cu2O6 structural dimers by considering the influence of the hydrogen position on the magnetic coupling. To evaluate accurate exchange couplings, we establish the hydrogen positions that were not known so far and analyze the pattern of hydrogen bonding.
External Publication Status:published
Document Type:Article
Communicated by:Ina Werner
Affiliations:MPI für chemische Physik fester Stoffe
Identifiers:ISI:000320308000001 [ID No:1]
ISSN:1098-0121 [ID No:2]
DOI:10.1103/PhysRevB.87.235117
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