### 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 language | English |
---|---|

Article number | 125136 |

Journal | Physical Review B |

Volume | 94 |

Issue number | 12 |

DOIs | |

Publication status | Published - Sep 20 2016 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B*,

*94*(12), [125136]. https://doi.org/10.1103/PhysRevB.94.125136

**Reduction of magnetic interlayer coupling in barlowite through isoelectronic substitution.** / Guterding, Daniel; Valentí, Roser; Jeschke, Harald Olaf.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 94, no. 12, 125136. https://doi.org/10.1103/PhysRevB.94.125136

}

TY - JOUR

T1 - Reduction of magnetic interlayer coupling in barlowite through isoelectronic substitution

AU - Guterding, Daniel

AU - Valentí, Roser

AU - Jeschke, Harald Olaf

PY - 2016/9/20

Y1 - 2016/9/20

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84990945349&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84990945349&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.94.125136

DO - 10.1103/PhysRevB.94.125136

M3 - Article

AN - SCOPUS:84990945349

VL - 94

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 12

M1 - 125136

ER -