Reduction of magnetic interlayer coupling in barlowite through isoelectronic substitution

Daniel Guterding, Roser Valentí, Harald Olaf Jeschke

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Materials with a perfect kagome lattice structure of magnetic ions are intensively sought after, because they may exhibit exotic ground states like a quantum spin liquid phase. Barlowite is a natural mineral that features perfect kagome layers of copper ions. However, in barlowite there are also copper ions between the kagome layers, which mediate strong interkagome couplings and lead to an ordered ground state. Using ab initio density functional theory calculations we investigate whether selective isoelectronic substitution of the interlayer copper ions is feasible. After identifying several promising candidates for substitution we calculate the magnetic exchange couplings based on crystal structures predicted from first-principles calculations. We find that isoelectronic substitution with nonmagnetic ions significantly reduces the interkagome exchange coupling. As a consequence, interlayer-substituted barlowite can be described by a simple two-parameter Heisenberg Hamiltonian, for which a quantum spin liquid ground state has been predicted.

Original languageEnglish
Article number125136
JournalPhysical Review B
Volume94
Issue number12
DOIs
Publication statusPublished - Sep 20 2016
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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