Density functional theory and Monte Carlo simulation insights into electronic structure and magnetic properties in HoSi and CeSi

The electronic and magnetic properties of heavy fermion bulk CeSi and HoSi were studied using density functional theory (DFT) and Monte Carlo simulation (MCS). The exchange correlation (XC) potential was solved by GGA (generalized gradient approximation), TB-mBJ (Tran Blaha modified Becke Johnson) approximations, and also by TB-mBJ and GGA combined with U (Hubbard parameter). Calculations of the electronic structure indicate that CeSi and HoSi compounds are metals and reveal antiferromagnetic behavior. However, the calculations within the TB-mBJ+U approach predict ferrimagnetic behavior for HoSi. The magnetic moments of Ce and Ho in HoSi and CeSi have been estimated. The values of N e ' el temperature, TN, are found to be 6.61 K and 22.5 K for CeSi and HoSi, respectively. The theoretical TN value of CeSi is very close to that found experimentally, 6.1 K. The maximum of susceptibility is investigated for both compounds.