H-T magnetic phase diagram of CuCrO2: A Monte Carlo study based on a realistic 3D classical Heisenberg model

Abstract

In the multiferroic geometrically frustrated triangular antiferromagnet CuCrO2, we investigate the magnetic phases as function of temperature under a magnetic field 70 T ≤ B ≤ 120 T along the [001] axis using the importance sampling Monte Carlo method. We consider a realistic three-dimensional classical Heisenberg model, which takes into consideration the distortion and exchange interactions up to the third-nearest neighbors in the ab planes and an interplane interaction, in addition to hard and easy anisotropy axes along the [110] and the [001] directions, respectively. For 70 T ≤ B < 106 T, our calculations show that two phase transitions occur when decreasing the temperature. The first one, which takes place around 30 K, is a “paramagnetic ↔ up-up-down (UUD)” transition and the second one, at lower temperatures, is an “UUD ↔ commensurate Y (CY)” transition. Thus, the colinear UUD phase is stable in an intermediate temperature range. For B = 90 T, our estimates of the critical exponents indicate that the two transitions belong to the universality class of the two-dimensional Ising model. For 106 T ≤ B < 110 T, since the CY phase is identical to the UUD one, only a “paramagnetic ↔ up-up-down (UUD)” transition occurs. For 110 T ≤ B ≤ 120 T, only a “paramagnetic ↔ V” transition is observed at ∼27 K. Our results are in good agreement with the existing experimental data on the stable phases in this magnetic field range. Moreover, we have determined the temperature range where the CY and UUD phases are stable which was not done previously.