Sr$_2$Cu(PO$_4$)$_2$: A real material realization of the 1D nearest neighbor Heisenberg chain

Details Sr$_2$Cu(PO$_4$)$_2$: A real material realization of the 1D nearest neighbor Heisenberg chain Sr$_2$Cu(PO$_4$)$_2$: A real material realization of the 1D nearest neighbor Heisenberg chain

2006-09-18

arxiv.org/abs/cond-mat/0609430v1

Phys. Rev. B 74, 174435 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.74.174435

We present evidence that crystalline Sr_2Cu(PO_4)_2 is a nearly perfect one-dimensional (1D) spin-1/2 anti-ferromagnetic Heisenberg model (AHM) chain compound with nearest neighbor only exchange. We undertake a broad theoretical study of the magnetic properties of this compound using first principles (LDA, LDA+U calculations), exact diagonalization and Bethe-ansatz methodologies to decompose the individual magnetic contributions, quantify their effect, and fit to experimental data. We calculate that the conditions of one-dimensionality and short-ranged magnetic interactions are sufficiently fulfilled that Bethe's analytical solution should be applicable, opening up the possibility to explore effects beyond the infinite chain limit of the AHM Hamiltonian. We begin such an exploration by examining some extrinsic effects such as impurities and defects.

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