<abstract xmlns="http://www.w3.org/1999/xhtml">Ab initio calculations of BiFeO3 magnetic perovskite are carried. Accurate density functional theory calculations were performed considering a U-Hubbard correction (DFT+U) to account for on-site Coulomb interactions of the 3d-Fe states. We have applied the Full-potential linearized augmented plane waves (FP-LAPW) method. Exchange-correlation effects are treated using the Local Spin Density approximation (L(S)DA+U) vs generalized gradient approximations (GGA+U). Equilibrium lattices agree very well with other theoretical and experimental data. The magnetization energy differences between Spin Up and Spin Dn states are small. Spin effect and magnetic moment obtained from subsequent (L(S)DA+U) and (GGA+U) calculations are also discussed in different magnetic configurations: The Ferromagnetic cubic phase (Pm-3m), The A-type Antiferromagnetic (P4/mmc) and The G-type Antiferromagnetic (Fm-3m). The nature of magnetism arises mainly from the Fe-site exhibiting a G-type antiferromagnetic ordering. The electronic structure shows that BiFeO3 has a metallic band gap. This multiferroic exhibit strong hybridization of the 3d-Fe and 2p-O orbitals. Therefore, the Multiferroic BiFeO3 perovskite has driven significant research interest due to their promising technological potential. It’s a good candidate for potential applications in spintronic, and to aid the development of the next generation of data storage and multi-functional technological devices.</abstract>

Ab initio calculations of BiFeO3 magnetic perovskite are carried. Accurate density functional theory calculations were performed considering a U-Hubbard correction (DFT+U) to account for on-site Coulomb interactions of the 3d-Fe states. We have applied the Full-potential linearized augmented plane waves (FP-LAPW) method. Exchange-correlation effects are treated using the Local Spin Density approximation (L(S)DA+U) vs generalized gradient approximations (GGA+U). Equilibrium lattices agree very well with other theoretical and experimental data. The magnetization energy differences between Spin Up and Spin Dn states are small. Spin effect and magnetic moment obtained from subsequent (L(S)DA+U) and (GGA+U) calculations are also discussed in different magnetic configurations: The Ferromagnetic cubic phase (Pm-3m), The A-type Antiferromagnetic (P4/mmc) and The G-type Antiferromagnetic (Fm-3m). The nature of magnetism arises mainly from the Fe-site exhibiting a G-type antiferromagnetic ordering. The electronic structure shows that BiFeO3 has a metallic band gap. This multiferroic exhibit strong hybridization of the 3d-Fe and 2p-O orbitals. Therefore, the Multiferroic BiFeO3 perovskite has driven significant research interest due to their promising technological potential. It’s a good candidate for potential applications in spintronic, and to aid the development of the next generation of data storage and multi-functional technological devices.

Structural Stability and Magnetic Ordering in BiFeO3 Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U

Djillali Liabès University of Sidi Bel-Abbes

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural Stability and Magnetic Ordering in BiFeO Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U

Ab initio calculations of BiFeO3 magnetic perovskite are carried. Accurate density functional theory calculations were performed considering a U-Hubbard...

Structural Stability and Magnetic Ordering in BiFeO₃ Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U

Publié en ligne: 16 déc. 2020

Pages: 52 - 70

Reçu: 03 juin 2020

Accepté: 30 juin 2020

DOI: https://doi.org/10.2478/awutp-2020-0004

Mots clés
Perovskite Oxide, GGA+U, LSDA+U, Magnetic moment, and Electronic structure

© 2020 M. Derras et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural Stability and Magnetic Ordering in BiFeO3 Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U

Publié en ligne: 16 déc. 2020

Pages: 52 - 70

Reçu: 03 juin 2020

Accepté: 30 juin 2020

DOI: https://doi.org/10.2478/awutp-2020-0004

Mots clésPerovskite Oxide, GGA+U, LSDA+U, Magnetic moment, and Electronic structure

© 2020 M. Derras et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Structural Stability and Magnetic Ordering in BiFeO₃ Perovskite Oxide: A Comparative Study GGA+U vs L(S)DA+U

Mots clés
Perovskite Oxide, GGA+U, LSDA+U, Magnetic moment, and Electronic structure