A DFT Study of Electronic and Magnetic Properties of Cr2O3 using Spin-Polarized Approach

The study of Cr2O3 magneto-electric material, particularly, the profound understanding of its antiferro-magnetic, is vital for its spintronics applications. In this paper, we present a study on electronic and magnetic properties of Cr2O3 crystal using the first-principles calculations based on the density functional theory. For more accurate results, additional Hubbard (U) parameter has been employed to GGA as well. Our calculated results are homogeneous with available experimental measurements. Results show the effects produced by GGA+U method upon the electronic and magnetic features of the material. We prove that, the spherically symmetric GGA+U approach for exchange correlation approximation portray is a superior depiction of electronic and magnetic properties of Cr2O3.