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.

Computational and Theoretical Chemistry 2026

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Authors: Meriem Fodil, Souad Bousalem, Oussama Baraka, Amina Touia

DOI: 10.1016/j.comptc.2026.115850

Cited by: 1

References: 57

Fields of Study & Subjects

Inorganic Fluorides and Related Compounds Crystal Structures and Properties Rare-earth and actinide compounds

References 57