Abstract
We investigate the electronic and magnetic properties of the kagome mineral averievite and its phosphate analog using first-principles calculations. The crystal structure of these compounds features kagome layers sandwiched between / 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 within the kagome layer is similar in the two materials, the interplane AFM coupling between kagome and honeycomb layers is five times larger in the P variant, increasing the degree of magnetic frustration in the constituting Cu tetrahedra.
1 More- Received 17 April 2020
- Revised 23 July 2020
- Accepted 24 August 2020
DOI:https://doi.org/10.1103/PhysRevB.102.125106
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