Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl2–NaCl and ZrF4–LiF
Amir M. Mofrad,
Matthew S. Christian,
Juliano Schorne‐Pinto
et al.
Abstract:Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl2–NaCl and ZrF4–LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion‐corrected PBE‐D3 … Show more
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