Large magnetic anisotropy in quasi one-dimensional spin-1/2 fluoride antiferromagnets with a d(z2)1 ground state

Abstract

Hybrid density functional calculations are performed for a variety of systems containing d9 ions (Cu2+, Ag2+), and exhibiting quasi-one-dimensional magnetic properties. In particular we study fluorides containing these ions in a rarely encountered compressed octahedral coordination which forces the unpaired electron in the d(z2) orbital. We predict that such systems should exhibit magnetic anisotropies surpassing that of Sr2CuO3 - one of the best realizations of an one-dimensional system known to date. In particular we predict that the inter-chain coupling in the Ag2+ containing [AgF][BF4] should be nearly five orders of magnitude smaller than the intra-chain interaction. Our results indicate that quasi-one-dimensional spin-1/2 systems containing chains with spin sites in a d(z2)1 local ground state could constitute a versatile model for testing modern theories of quantum many-body physics in the solid state.

20 pages, 8 figures, and supplemental material

References in corpus (7)

• On the mechanism for orbital-ordering in KCuF3
• Optical evidence for symmetry changes above the Neel temperature in KCuF3
• Quantum spin chains with frustration due to Dzyaloshinskii-Moriya interactions
• Charge orders, magnetism and pairings in the cuprate superconductors
• Jahn-Teller distortions and charge, orbital and magnetic orders in NaMn7O12
• Spin fluctuations and high-temperature superconductivity in cuprates
• Magnetic excitations in quasi-one dimensional helimagnets: Magnon decays and in uence of the inter-chain interactions

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• Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet
• Crystal structure, lattice dynamics and superexchange in MAgF3 1D antiferromagnets (M = K, Rb, Cs) and Rb3Ag2F7 Ruddlesden-Popper phase
• Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs
• Electronic and magnetic properties of the Jahn-Teller active fluoride $\mathrm{NaCr}{\mathrm{F}}_3$ from first-principles calculations
• Rearrangement of orbitals in KAgF3 due to Kugel-Khomskii mechanism: a Neutron diffraction and Density Functional Theory study
• A unique two-dimensional silver(II) antiferromagnet Cu[Ag(SO4)2] and perspectives for its further modifications
• Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules
• Ag(II) as spin super-polarizer in metal fluoride clusters
• Evaluating covalency using RIXS spectral weights: Silver fluorides vs. cuprates