First-Principles Calculations Investigating the Electronic, Magnetic, and Optical Characteristics of La2FeCrO6 as a Prospective Semiconductor Double Perovskite Material

In this paper, electronic, magnetic, and optical properties of La2FeCrO6 double perovskite are studied by using the first principles calculations in the framework of the density functional theory. The studied La2FeCrO6 adopts a monoclinic crystal structure with P21/c space group where a = b = 5.60 Å and c = 9.70 Å. Based on both electronic density of states and electronic band structures, the double perovskite La2FeCrO6 behaves as a semiconductor material with a band gap close to 0.2 eV. It is also observed that La2FeCrO6 exhibits ferromagnetic properties because of the strong magnetic moments associated with Fe and Cr atoms. The optical properties analysis shows good absorption in the visible light range, particularly at 2.4 eV photon energy. The double perovskite La2FeCrO6 is an adequate material for spintronic and optoelectronic applications which require ferromagnetic semiconductor materials with a small band gap.