First-principles calculations to investigate structural, electronic, optical, thermoelectric, magnetic, and magnetocaloric properties of the orthochromite EuCrO3

Abstract

A comparative study of the structural and electronic properties of the orthorhombic and cubic structure of EuCrO3 has been performed in this manuscript. The stability of the orthorhombic structure with respect to the cubic one has been studied. The calculated optical band gap energies were determined to be 2.09 eV, 1.95 eV and 2.02 eV along the [100], [010], and [001] directions, respectively, and are in good agreement with previous work. The studied material exhibits the behavior of a P-type semiconductor. EuCrO3 is a Gy-antiferromagnetic semiconductor with a partial magnetic moment of 2.18 µB induced by the 3d3 orbital of Cr3+ electrons and a Neel temperature of 195 K. This behavior is attributed to the super-exchange mechanisms between Cr3+-Cr3+ cations via O2– ions. Optical, thermoelectric and magnetocaloric studies revealed that europium chromite EuCrO3 is a promising candidate for photovoltaic, thermoelectric, and magnetic refrigeration devices.