Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

Abstract: The influence of uniaxial single-ion anisotropy -DSz^2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT) [Phys. Rev. B 91, 064427 (1915)], where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D > 0) in applied fields Hz = 0 are calculated versus D and temperature T. The high-field average magnetization per spin muz(Hz,D,T) is found, and the critical field Hc(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties TN(D) and mu(D,T). The high-field muz(Hz,D,T) is determined, together with the associated spin-flop field HSF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF and PM phases are derived from which Hz-T phase diagrams are constructed. For a certain combination of parameters we find a topologically distinct phase diagram where a spin-flop bubble occurs at finite Hz and T. Also calculated are properties arising from a perpendicular magnetic field. In addition to the above results for D > 0, some properties with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with DSz^2 uniaxial anisotropy with either sign of D, an Appendix is included in which results for the thermal and magnetic properties of such noninteracting spin systems are provided.