Abstract
In this study, ab initio density functional theory calculations were performed for different materials considering the existence of different chemical bonds in NaCl, TiO2 in anatase and rutile phases, and Graphite. Our insight was investigate materials with very specific and stablished chemical bonds, such as, strongly ionic (NaCl); mixed ionic-covalent bonds (TiO2) and strongly covalent (Graphite) simulating each material in the PBE (pure), PBE0 (hybrid), B3LYP (parametrized and hybrid) functionals with Grimme dispersion (D) to build a case of study for this approach. We evaluated structural, mechanical and electronic properties as regards the role of different exchange-correlation functional. From such properties, the chemical nature dependence regarding to different exchange-correlations functionals was revised proving that the precision of DFT calculations depends on the chemical bond character showing the hard work in describe the chemical bond from general exchange-correlation functional. This proposition is an initial discussion for other theoretical studies.
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