Tight-binding parameters and exchange integrals of Ba_2Cu_3O_4Cl_2

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional Cu_B atoms in the planes. Within the LDA, metallic behavior is found with two bands crossing the Fermi surface (FS). These bands are built mainly from Cu 3d_{x^2-y^2} and O 2p_{x,y} orbitals, and a corresponding tight-binding (TB) model has been parameterized. All orbitals can be subdivided in two sets corresponding to the A- and B-subsystems, respectively, the coupling between which is found to be small. To describe the experimentally observed antiferromagnetic insulating state, we propose an extended Hubbard model with the derived TB parameters and local correlation terms characteristic for cuprates. Using the derived parameter set we calculate the exchange integrals for the Cu_3O_4 plane. The results are in quite reasonable agreement with the experimental values for the isostructural compound Sr_2Cu_3O_4Cl_2.Comment: 5 pages (2 tables included), 4 ps-figure

Exact diagonalization of the S=1/2 Heisenberg antiferromagnet on finite bcc lattices to estimate properties on the infinite lattice

Here we generate finite bipartite body-centred cubic lattices up to 32 vertices. We have studied the spin one half Heisenberg antiferromagnet by diagonalizing its Hamiltonian on each of the finite lattices and hence computing its ground state properties. By extrapolation of these data we obtain estimates of the T = 0 properties on the infinite bcc lattice. Our estimate of the T = 0 energy agrees to five parts in ten thousand with third order spin wave and series expansion method estimates, while our estimate of the staggered magnetization agrees with the spin wave estimate to within a quarter of one percent.Comment: 16 pages, LaTeX, 1 ps figure, to appear in J.Phys.

Local spin resonance and spin-Peierls-like phase transition in a geometrically frustrated antiferromagnet

Using inelastic magnetic neutron scattering we have discovered a localized spin resonance at 4.5 meV in the ordered phase of the geometrically frustrated cubic antiferromagnet $\rm ZnCr_2O_4$. The resonance develops abruptly from quantum critical fluctuations upon cooling through a first order transition to a co-planar antiferromagnet at $T_c=12.5(5)$ K. We argue that this transition is a three dimensional analogue of the spin-Peierls transition.Comment: 4 figures, revised and accepted in Phys. Rev. Let

Actinoid pnictides--II : Heat capacities of UAs2 and USb2 from 5 to 750 K and antiferromagnetic transitions

The heat capacities of uranium diarsenide (UAs2) and uranium diantimonide (USb2), with tetragonal structures of the anti-Cu2Sb-type, have been measured by adiabatic-shield calorimetry from 5 to about 750 K. Lambda-type transitions with maxima at 272.2 and 202.5 K for UAs2 and USb2, respectively, are related to maxima in the magnetic susceptibilities at 277 and 203 K, occasioned by transitions from antiferro- to paramagnetism in the compounds. Values of the heat capacities (Cp), entropies [S[deg](T) - S[deg](0)], and Gibbs energy functions -{[G[deg](T) - H[deg](o)]/T} at 298.15 K in cal K-1 mole-1 are 19.12, 29.41 and 15.05 for UAs2 and 19.16, 33.81 and 18.39 for USb2. Tentative resolutions of the cooperative magnetic heat capacities of UAs2 and USb2 lead to the magnetic entropies [Delta]S(mag) = 0.99 and 1.70 cal K-1 mole-1, respectively. The values for both are significantly lower than the spin-only magnetic entropy value R ln 3 = 2.18 cal K-1 mole-1.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/22763/1/0000318.pd