A complete DFT search integrating the Hubbard U parameter, the TB-mBJ potential, and spin-orbit coupling with regard to the properties of the Ba2FeUO6 compound.

Meriem Fodil

doi:10.1016/j.comptc.2026.115850

A complete DFT search integrating the Hubbard U parameter, the TB-mBJ potential, and spin-orbit coupling with regard to the properties of the Ba2FeUO6 compound.

2026-05-02

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PRE

AI

M

Meriem Fodil *

S

Souad Bousalem

O

O. Baraka

A

Amina Touia

DOI：10.1016/j.comptc.2026.115850

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Abstract

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• A hierarchical computer strategy has been employed to evaluate the effects of electronic structure (GGA, GGA + U, Tb-mBJ, and SOC). • The conventional DFT technique suggests that the Ba2FeUO6 material exhibits metallic charactere under the GGA approximation. • Fe-dteg and U-f states near the Fermi level induce a metal transition to semiconductor with GGA + U and GGA + Tb-mBJ. • The GGA + U with spin-orbit coupling exhibits a smaller gap compared to other approximations. • The optical spectra show a noticeable amount of reflection and a high level of absorption in the UV region. • The TB-mBJ approximation significantly improves the description of the magnetic moment. • The material is appropriate for Spintronic and Optoelectronic devices.

Keywords:

Electronic structure

DFT calculations

Ba2FeUO6

Spin-orbit coupling

Magnetic properties

A complete DFT search integrating the Hubbard U parameter, the TB-mBJ potential, and spin-orbit coupling with regard to the properties of the Ba2FeUO6 compound.

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