First-principles determination of Heisenberg Hamiltonian parameters for the spin-12 kagome antiferromagnet ZnCu3(OH)6Cl2

Harald Olaf Jeschke, Francesc Salvat-Pujol, Roser Valentí

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

Herbertsmithite [ZnCu3(OH)6Cl2] is often discussed as the best realization of the highly frustrated antiferromagnetic kagome lattice known so far. We employ density functional theory (DFT) calculations to determine eight exchange coupling constants of the underlying Heisenberg Hamiltonian. We find the nearest-neighbor coupling J1 to exceed all other couplings by far. However, next-nearest-neighbor kagome layer couplings of 0.019J1 and interlayer couplings of up to -0.035J 1 slightly modify the perfect antiferromagnetic kagome Hamiltonian. Interestingly, the largest interlayer coupling is ferromagnetic, even without Cu impurities in the Zn layer. In addition, we validate our DFT approach by applying it to kapellasite, a polymorph of herbertsmithite, which is known experimentally to exhibit competing exchange interactions.

Original languageEnglish
Article number075106
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number7
DOIs
Publication statusPublished - Aug 5 2013
Externally publishedYes

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Hamiltonians
Density functional theory
Exchange coupling
Exchange interactions
Polymorphism
Impurities
interlayers
density functional theory
impurities

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

First-principles determination of Heisenberg Hamiltonian parameters for the spin-12 kagome antiferromagnet ZnCu3(OH)6Cl2. / Jeschke, Harald Olaf; Salvat-Pujol, Francesc; Valentí, Roser.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 7, 075106, 05.08.2013.

Research output: Contribution to journalArticle

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