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The structural, electronic and surface properties of the mixed lithium-sodium (LiNaCO3) and lithium-potassium (LiKCO3) carbonates were studied through periodic calculations performed at the density functional theory (DFT) level, using three different exchange-correlation functionals.The hybrid functional PBE0 was found to be the best one to describe both geometric and electronic features of bulk LiNaCO...
The bulk structure, the relative stability, and the electronic properties of monoclinic, tetragonal, and cubic ZrO2 have been studied from a theoretical point of view, through periodic ab initio calculations using different Gaussian basis sets together with Hartree–Fock (HF), pure Density Functional Theory (DFT), and mixed HF/DFT schemes as found in hybrid functionals. The role of a posteriori empirical...
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