Structural, electronic and magnetic properties of the CuFeO2 multiferroic compound

Abstract

The structural, electronic and magnetic properties of the delafossite material CuFeO2 were studied using Density Functional Theory (DFT) combined with Monte Carlo simulation (MCS). The structural stability was verified in this work and showed that this material is antiferromagnetic (AFM). The density of states (DOS) carried out using the generalized Perdew–Burke–Ernzerhof gradient (PBE-GGA), Tran-Balaha modified Becke–Johnson exchange potentials (TB-mBJ; nmBJ) and the GGA＋ U show that the compound has a metallic behavior in PBE-GGA and semiconductor behavior in TB-mBJ, nmBJ and GGA＋ U approximations. The obtained partial magnetic moment was used to study the magnetic behavior by Monte Carlo simulation, particularly, the evolution of magnetization as a function of temperature and phase transition. The results of MCS showed the presence of two-phase transitions: ferromagnetic–antiferromagnetic (FM-AFM) first-order phase transition and antiferromagnetic–paramagnetic (AFM-PM) second-order phase transition. The Neel temperatures found are TN2=11.2 K for the first transition and TN1=16.6 K for the second transition.

Keywords

• CuFeO2
• GGA＋ U
• TB-mBJ
• Monte Carlo simulation
• Antiferromagnetic