Magnetocaloric, electronic, magnetic, optical and thermoelectric properties in antiferromagnetic semiconductor GdCrO3: Monte Carlo simulation and density functional theory

Abstract

Density functional theory and Monte Carlo simulation are performed on the magnetocaloric, electronic, optical, thermoelectric and magnetic properties of GdCrO3. The density of states diagrams is discussed. The values of the exchange energy calculated between the magnetic configurations Gd and Cr atoms was calculated. The GdCrO3 has semiconductor character and antiferromagnetic behavior. The dielectric function, absorption and reflectivity are also investigated. The thermoelectric response is evaluated by calculating electrical conductivity, thermal conductivity and seebeck coefficient (S) by using BoltzTraP code. The magnetic moment of Cr and Gd are calculated. The Néel temperature has been obtained. The presence of spin reorientation transition is also observed in this system. The maximum magnetic entropy change and relative cooling power are found to be respectively, 2.64 J.K−1.kg−1 and 25 J.kg−1 for h = 5 T.