Ab initio guided minimal model for the "Kitaev" material BaCo${}_2$(AsO${}_4$)${}_2$: Importance of direct hopping, third-neighbor exchange and quantum fluctuations

Abstract

By considering two {\it ab initio}-based complementary approaches, we analyze the electronic structure and extract effective spin models of BaCo${}_2$(AsO${}_4$)${}_2$, a honeycomb material which has been proposed as a candidate for Kitaev physics. Both methods show that the dominant direct hopping makes the bond-dependent Kitaev term negligible averting the material away from the sought-after spin-liquid regime. As a result, we present a simple three-parameter exchange model to describe the interactions of the lowest doublet of the honeycomb cobaltate BaCo${}_2$(AsO${}_4$)${}_2$. Remarkably, it is the third-neighbor interactions, both isotropic and anisotropic, that are responsible for the standout double-zigzag ground state of BaCo${}_2$(AsO${}_4$)${}_2$, stabilized by quantum fluctuations. A significantly large third-nearest neighbor hopping, observed in {\it ab initio}, supports the importance of the third-neighbor interactions in the stabilization of the unique ground state of BaCo${}_2$(AsO${}_4$)${}_2$.

8 pages, 4 figures

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Cited by in corpus (34)

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• Persistent spin dynamics in magnetically ordered honeycomb cobalt oxides
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• Ferrimagnetism from triple-q order in Na${}_2$Co${}_2$TeO${}_6$
• Active orbital degree of freedom and potential spin-orbit-entangled moments in Kitaev magnet candidate BaCo${}_2$(AsO${}_4$)${}_2$
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• Fractionalized fermionic multicriticality in anisotropic Kitaev spin-orbital liquids
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• Ferrimagnetism from quantum fluctuations in Kitaev materials
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• Demystifying quantum escapism on the honeycomb lattice
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• Kitaev interaction and possible spin liquid state in CoI2 and Co2/3Mg1/3I2
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• Spin-orbit driven $J_{eff}=1/2$ magnetism in a d${}^7$ triangular-lattice monolayer cobaltate
• Ising spin ladders of orthopyroxene CoGeO${}_3$