On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation - Université de Lorraine Accéder directement au contenu
Article Dans Une Revue Chemical Physics Letters Année : 2024

On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation

Résumé

KBF3 perovskites present a partially filled t (Sc, Ti, Fe or Co), or e (Cr or Cu) subshell. The role of the adopted functional on the Jahn–Teller (JT) splitting, band gap, and cell deformation is investigated. Results obtained with PBE, HSE06, B3LYP, PBE0, Hartree–Fock and a new functional PBE(X), in which X is the percentage of HF exchange (0 to 100%) are compared, revealing that the JT splitting and energy gap depend dramatically on X, while the correlation and local exchange terms composing the functionals have a slight influence on the investigated properties.
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Dates et versions

hal-04445970 , version 1 (08-02-2024)

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Fabien Pascale, Mariachiara Pastore, Klaus Doll, Roberto Dovesi. On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation. Chemical Physics Letters, 2024, 836, pp.141053. ⟨10.1016/j.cplett.2023.141053⟩. ⟨hal-04445970⟩
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