Theoretical investigation of magnetic, electronic and optical properties of orthorhombic YFeO3: A first-principle study

First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO3. Also the optimal lattice constants of Pnma orthorhombic YFeO3 are determined using the generalized gradient approximation (GGA) and GGA+U frameworks with the CASTEP-code. Several magnetic configurations are considered, and the G-type antiferromagnetic state is found to be the ground state with a reduced magnetic moment on Fe3+ as observed in YFeO3. The reflectivity, absorption, dielectric function, refractive index, extinction coefficient and electron energy loss are calculated to gain a complete description of the optical properties of YFeO3. The calculated absorption of YFeO3 is in agreement with the experimental values.