Determination of superexchange interactions for the CuO$_2$ chains in LiCu$_2$O$_2$

N. Aucar Boidi; Christian Helman; Y. Núñez-Fernández; K. Hallberg; A. A. Aligia

doi:10.1103/PhysRevB.107.085128

paper

Determination of superexchange interactions for the CuO $_{2}$ chains in LiCu $_{2}$ O $_{2}$

arXiv:2212.03318 · doi:10.1103/PhysRevB.107.085128

Abstract

Starting from \textit{ab-initio} calculations, we derive a five-band Hubbard model to describe the CuO $_{2}$ chains of LiCu $_{2}$ O $_{2}$ . This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor (NN) $J_{1}$ , and next-nearest-neighbor (NNN) $J_{2}$ interactions, combining perturbation theory, exact diagonalization calculations and Density Matrix Renormalization Group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.

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Structural transition, spontaneous formation of strong singlet dimers and metamagnetism in $S = 3/2$ magnetoelastic spin chains

Determination of superexchange interactions for the CuO2​ chains in LiCu2​O2​

Abstract

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Determination of superexchange interactions for the CuO $_{2}$ chains in LiCu $_{2}$ O $_{2}$