Role of chemical pressure on the electronic and magnetic properties of spin-1/2 kagome mineral averievite

TL;DR

This study uses first-principles calculations to explore how substituting V with P in averievite alters its structure and magnetic interactions, notably increasing inter-plane magnetic coupling and frustration.

Contribution

It reveals the impact of chemical pressure via V to P substitution on the electronic and magnetic properties of averievite, highlighting changes in magnetic coupling and frustration.

Findings

Inter-plane AFM coupling (J2) increases fivefold with P substitution.

Structural changes due to chemical pressure affect magnetic interactions.

Magnetic frustration is enhanced in the P-variant.

Abstract

We investigate the electronic and magnetic properties of the kagome mineral averievite (CsCl)Cu$_5$V$_2$O$_{10}$ and its phosphate analog (CsCl)Cu$_5$P$_2$O$_{10}$ using first-principles calculations. The crystal structure of these compounds features Cu$^{2+}$ kagome layers sandwiched between Cu$^{2+}$-P$^{5+}$/Cu$^{2+}$-V$^{5+}$ honeycomb planes, with pyrochlore slabs made of corner-sharing Cu-tetrahedra being formed. The induced chemical pressure effect upon substitution of V by P causes significant changes in the structure and magnetic properties. Even though the in-plane antiferromagnetic (AFM) coupling (J$_1$) within the kagome layer is similar in the two materials, the inter-plane AFM coupling (J$_2$) between kagome and honeycomb layers is five times larger in the P-variant increasing the degree of magnetic frustration in the constituting Cu-tetrahedra.