Electronic structure, magnetic properties, and pairing tendencies of the copper-based honeycomb lattice Na2Cu2TeO6

Ling Fang Lin, Rahul Soni, Yang Zhang, Shang Gao, Adriana Moreo, Gonzalo Alvarez, Andrew D. Christianson, Matthew B. Stone, Elbio Dagotto

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Spin-1/2 chains with alternating antiferromagnetic (AFM) and ferromagnetic (FM) couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density-matrix renormalization-group (DMRG) methods, we have systematically studied the dimerized chain system Na2Cu2TeO6 with a d9 electronic configuration. Near the Fermi level, in the nonmagnetic phase the dominant states are mainly contributed by the Cu 3dx2-y2 orbitals highly hybridized with the O 2p orbitals, leading to an "effective"single-orbital low-energy model. By calculating the relevant hoping amplitudes, we explain the size and sign of the exchange interactions in Na2Cu2TeO6. In addition, a single-orbital Hubbard model is constructed for this dimerized chain system where the quantum fluctuations are taken into account. Both AFM and FM couplings (leading to an ↑-↓-↓-↑ state) along the chain were found in our DMRG and Lanczos calculations, in agreement with density functional theory and neutron-scattering results. The hole pairing binding energy ΔE is predicted to be negative at Hubbard U∼11eV, suggesting incipient pairing tendencies.

Original languageEnglish
Article number245113
JournalPhysical Review B
Volume105
Issue number24
DOIs
StatePublished - Jun 15 2022

Funding

The work of L.-F.L., R.S., Y.Z., S.G., A.M, A.D.C., M.B.S., and E.D. was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Materials Sciences and Engineering Division. G.A. was partially supported by the Scientific Discovery through Advanced Computing (SciDAC) Program funded by the U.S. DOE, Office of Science, Advanced Scientific Computing Research and BES, Division of Materials Sciences and Engineering. M.B.S. is supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE, under Contract No. DE-AC0500OR22725 with UT Battelle, LLC.

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