Spin correlations in the geometrically frustrated R BaCo4O 7 antiferromagnets: Mean-field approach and Monte Carlo simulations

Abstract

Spin correlations in the geometrically frustrated R BaCo4 O7 compounds, usually described as an alternating stacking of Kagome and triangular layers on a hexagonal lattice, have been studied by mean-field approach and by Monte Carlo simulations. The behavior of the system was modeled with an isotropic Heisenberg Hamiltonian as a function of the relevant parameter Jout / Jin, representing the ratio between exchange integrals inside the Kagome layers, Jin, and between Kagome and triangular layers, Jout. This ratio can be varied in real systems by appropriate chemical substitutions. At the mean-field level, long-range magnetic order with the wave vector at the K point of symmetry (k= a* /3+ b* /3) has been found for Jout / Jin >0.7. Below this value, the dominant Fourier modes are completely degenerate in the entire Brillouin zone. The Monte Carlo simulations revealed that the long-range ordered configuration found in the mean-field calculations becomes the ground state of the system for Jout / J in >1.5. Below this critical ratio, quasi-one-dimensional magnetic ordering along the c axis, involving spins of the triangular sublattice was observed. The correlations in the (ab) plane were found to have a short-range 120° character with correlation length dependent on Jout / J in. © 2010 The American Physical Society.