Electronic structure and magnetic properties of Li_2ZrCuO_4 - a spin 1/2 Heisenberg system in vicinity to a quantum critical point

Abstract

Based on density functional calculations, we present a detailed theoretical study of the electronic structure and the magnetic properties of the quasi-one dimensional chain cuprate Li_2ZrCuO_4 (Li_2CuZrO_4). For the relevant ratio of the next-nearest neighbor exchange J_2 to the nearest neighbor exchange J_1 we find alpha = -J_2/J_1 = 0.22\pm0.02 which is very close to the critical point at 1/4. Owing this vicinity to a ferromagnetic-helical critical point, we study in detail the influence of structural peculiarities such as the reported Li disorder and the non-planar chain geometry on the magnetic interactions combining the results of LDA based tight-binding models with LDA+U derived exchange parameters. Our investigation is complemented by an exact diagonalization study of a multi-band Hubbard model for finite clusters predicting a strong temperature dependence of the optical conductivity for Li_2ZrCuO_4.

References in corpus (4)

• Influence of an inter-chain coupling on spiral ground-state correlations in frustrated spin-1/2 J1-J2 Heisenberg chains
• Temperature dependent optical conductivity of undoped cuprates with weak exchange
• Quantum Fluctuations of Chirality in One-Dimensional Spin-1/2 Multiferroics: Gapless Dielectric Response from Phasons and Chiral Solitons
• Quantum Dynamics of Multiferroic Helimagnets: a Schwinger-Boson Approach

Cited by in corpus (14)

• Magnetic properties and revisited exchange integrals of the frustrated chain cuprate PbCuSO${}_4$(OH)${}_2$ - linarite
• Microscopic magnetic modeling for the $S$=1/2 alternating chain compounds Na${}_3$Cu${}_2$SbO${}_6$ and Na${}_2$Cu${}_2$TeO${}_6$
• Electronic and Thermoelectric Properties of RuIn_{3-x}A_{x} (A = Sn, Zn)
• Coupled frustrated quantum spin-1/2 chains with orbital order in volborthite Cu3V2O7(OH)2(H2O)2
• Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5
• Evidence for a magnetic field-induced unconventional nematic state in the frustrated and anisotropic spin-chain cuprate LiCuSbO${}_4$
• Large quantum fluctuations in the strongly coupled spin-1/2 chains of green dioptase: a hidden message from birds and trees
• Ca2Y2Cu5O10: the first frustrated quasi-1D ferromagnet close to criticality
• Characterization of the Spin-1/2 Linear-Chain Ferromagnet CuAs${}_2$O${}_4$
• Probing inter- and intrachain Zhang-Rice excitons in Li${}_2$CuO${}_2$ and determining their binding energy
• Thermodynamics of the frustrated one-dimensional spin-1/2 Heisenberg ferromagnet in a magnetic field
• Orthogonal spin arrangement as possible ground state of three - dimensional Shastry - Sutherland network in Ba3Cu3In4O12
• Interplay of atomic displacements in the quantum magnet (CuCl)LaNb2O7
• Nonmagnetic impurity perturbation to the quasi-two-dimensional quantum helimagnet LiCu2O2