Abstract
It is very essential to know the suitable value of effective coulomb interaction (Ueff) which will be material specific, if one wants to learn about various physical features of strongly correlated systems in an extensive manner. In present work, the constrained density function theory (DFT) method has been used to evaluate the suitable Ueff value between the localized electrons for 3d and 4f orbitals in strongly correlated system. For the evaluation of suitable Ueff, the d/f-linearization energy (Ed/f) is very important and is found to be >= 44 eV above Fermi level. The Ueff is predicted by local density approximation (LDA) functional for both the impurity atoms separately are found to be Co (3d electrons) ∼ 6.3 eV and Pr (4f electrons) ∼ 7.0 eV for Ed/f ∼ 44 eV above Fermi level. The Ueff value for Pr (4f electrons) is higher than Co (3d electrons). This indicates that Pr 4f electrons is more localized than Co 3d electrons in PrCoO3 compound.
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