<abstract xmlns="http://www.w3.org/1999/xhtml">The structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential <italic>(mBJ)</italic>, we carried to determine various physical properties. The Calculations revealing that the estimated structural parameters are reliable with the experimentally reported data. Magnetically all these intermetallics are Ferromagnetic (FM). The ground-state energy of different magnetic phases studied showed that the magnetic moments are evaluated per atom, and overestimated by (GGA+U). Transfer charge reveals a strong covalent interaction between Fe-Fe atoms. Their electronic band structure and density of states indicate insulator behavior.</abstract>

The structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential (mBJ), we carried to determine various physical properties. The Calculations revealing that the estimated structural parameters are reliable with the experimentally reported data. Magnetically all these intermetallics are Ferromagnetic (FM). The ground-state energy of different magnetic phases studied showed that the magnetic moments are evaluated per atom, and overestimated by (GGA+U). Transfer charge reveals a strong covalent interaction between Fe-Fe atoms. Their electronic band structure and density of states indicate insulator behavior.

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches

Djillali Liabes University of Sidi Bel-Abbès

Condensed Matter and Sustainable Development Laboratory

Annals of West University of Timisoara - Physics

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

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF, NaFeF, and RbFeF Fluorides: GGA vs GGA+U and TB-mBj Approaches

The structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs,...

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF₃, NaFeF₃, and RbFeF₃ Fluorides: GGA vs GGA+U and TB-mBj Approaches

Published Online: Dec 16, 2020

Page range: 71 - 94

Received: Jul 06, 2020

Accepted: Sep 11, 2020

DOI: https://doi.org/10.2478/awutp-2020-0005

Keywords
Ferromagnetic Fluorides, perovskites, magnetic moment, GGA+U, GGA-mBJ

© 2020 Filalli Sihem et al., published by Sciendo

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

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches

Published Online: Dec 16, 2020

Page range: 71 - 94

Received: Jul 06, 2020

Accepted: Sep 11, 2020

DOI: https://doi.org/10.2478/awutp-2020-0005

KeywordsFerromagnetic Fluorides, perovskites, magnetic moment, GGA+U, GGA-mBJ

© 2020 Filalli Sihem et al., published by Sciendo

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

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF₃, NaFeF₃, and RbFeF₃ Fluorides: GGA vs GGA+U and TB-mBj Approaches

Keywords
Ferromagnetic Fluorides, perovskites, magnetic moment, GGA+U, GGA-mBJ