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

Ling-Fang Lin, Rahul Soni, , Shang Gao, Adriana Moreo, Gonzalo Alvarez, Andrew D. Christianson, , Elbio Dagotto
Published: 10 June 2022

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 3dx2y2 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 U11eV, suggesting incipient pairing tendencies.
Keywords: functional / http / xmlns / www.w3.org/1998/Math/MathML / mrow / msub / DMRG

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