New approach for the spin effect on the ground state properties of the cubic and hexagonal YFeO3 perovskite oxide: GGA+U based on the DFT+U description

• Different magnetic configurations are investigated.
• New theoretical description DFT+U is given.
• GGA+U overestimated the magnetic moment.
• The YFeO3 oxide is A-AFM.

First-principles calculations, by means of the full-potential linearized augmented plane wave method using LSDA+U and GGA+U approach (local spin density approximation and generalized gradient approximation with U-Hubbard corrections) within the framework of spin-polarized density functional theory DFT+U were carried out for the structural, electronic and magnetic properties of the YFeO3 oxide. We have calculated the lattice parameters, bulk modulus, and the first pressure derivatives of the bulk modulus for the cubic and hexagonal structures. The calculated densities of states presented in this work identify the semi-conducting behavior. Different magnetic configurations are considered for the cubic phase (NSP, FM, A-AFM, and G-AFM). The magnetic moment is also discussed.

First-principles calculations, by means of the full-potential linearized augmented plane wave method using LSDA+U and GGA+U approach (local spin density approximation and generalized gradient approximation with Hubbard U corrections) within the framework of spin-polarized density functional theory DFT+U were carried out for the structural, electronic and magnetic properties of YFeO3 oxide. We have calculated the lattice parameters, bulk modulus, and the first pressure derivatives of the bulk modulus for the cubic and hexagonal structures. The calculated densities of states presented in this work identify the semi-conducting behavior. Different magnetic configurations are considered for the cubic phase (NSP, A-AFM, and G-AFM). The magnetic moment is also discussed.Figure optionsDownload as PowerPoint slide