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

• DOI: 10.1016/j.mssp.2015.02.015
• Publication Date: 2015-03-02T07:00:18Z
• Authors: T. Shen; C. Hu; W.L. Yang; H.C. Liu; X.L. Wei
• Keywords: CASTEP; Orthorhombic crystal system

Abstract First-principle calculations have been performed to investigate the electronic structure, and magnetic and optical properties of the Pnma orthorhombic YFeO 3 . Also the optimal lattice constants of Pnma orthorhombic YFeO 3 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 Fe 3+ as observed in YFeO 3 . 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 YFeO 3 . The calculated absorption of YFeO 3 is in agreement with the experimental values.