Impurity and boundary effects in one and two-dimensional inhomogeneous Heisenberg antiferromagnets

Abstract

We calculate the ground-state energy of one and two-dimensional spatially inhomogeneous antiferromagnetic Heisenberg models for spins 1/2, 1, 3/2 and 2. Our calculations become possible as a consequence of the recent formulation of density-functional theory for Heisenberg models. The method is similar to spin-density-functional theory, but employs a local-density-type approximation designed specifically for the Heisenberg model, allowing us to explore parameter regimes that are hard to access by traditional methods, and to consider complications that are important specifically for nanomagnetic devices, such as the effects of impurities, finite-size, and boundary geometry, in chains, ladders, and higher-dimensional systems.

4 pages, 4 figures, accepted by Phys. Rev. B

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• Density-functional formulations for quantum chains
• Dimensional-scaling estimate of the energy of a large system from that of its building blocks: Hubbard model and Fermi liquid
• Energy of bond defects in quantum spin chains obtained from local approximations and from exact diagonalization