Jahn-Teller distortion in Sr₂FeO₄: group-theoretical analysis and hybrid DFT calculations.

ABSTRACT: We present theoretical justification for distorted Ruddlesden-Popper (RP) phases of the first-order by using hybrid density functional theory (DFT) calculations and group-theoretical analysis. We, thus, demonstrate the existence of the Jahn-Teller effect around an Fe[Formula: see text] ion in Sr[Formula: see text]FeO[Formula: see text]. On the calculation side, we have established a combination of Wu-Cohen (WC) exchange and Perdew-Wang (PW) correlation in a three-parameter functional WC3PW, giving the most accurate description of Sr[Formula: see text]FeO[Formula: see text] from the comparison of three hybrid DFT functionals. Self-consistently obtained Hartree-Fock exact exchange of 0.16 demonstrates consistent results with the experimental literature data. Importantly, we explain condition

SUBMITTER: Zvejnieks G 

PROVIDER: S-EPMC10542785 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature