A comparative study between GGA, WC-GGA, TB-mBJ and GGA plus U approximations on magnetocaloric effect, electronic, optic and magnetic properties of BaMnS2 compound: DFT calculations and Monte Carlo simulations

The magnetocaloric effect, electronic, optical and magnetic properties of BaMnS2 are studied using the Wu-Cohen-Generalized Gradients Approximation (WC-GGA), GGA, Tran and Blaha modified Becke-Johnson potential (TB-mBJ) and GGA + U(U is the Hubbard potential) approximations and Monte Carlo simulations. BaMnS2 has an antiferromagnetic behavior and a semiconductor character with a narrow band gap follows the trend WC-GGA < GGA < mBJ < GGA + U. The GGA + U transformed and increased the nature of the band gap, causing an apparent change in physical properties. The difference energy calculated between the magnetic configurations confirms that the ground state antiferromagnetic (AFM) is more stable than the paramagnetic (PM) states. The total magnetization, susceptibility, specific heat and magnetic entropy and relative cooling power of this compound are studied. The maximum value of the magnetic entropy was obtained near the paramagnetic AFM- PM transition for (WC-GGA, GGA) and GGA + U equal to 38.31 J.kg(-1).K-1 and 16.72 J.kg(-1).K-1 respectively.

Automated summary

BaMnS2 was studied for its magnetocaloric effect, electronic, optical, and magnetic properties using various approximations and Monte Carlo simulations. It exhibits antiferromagnetic behavior, semiconductor character, and a narrow band gap. The study confirms the stability of the ground state antiferromagnetic configuration over the paramagnetic states, and explores the magnetic and thermodynamic properties of the compound.