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Magnetite has attracted increasing attention in recent years due to itspromising and diverse applications in biomedicine. Theoretical modelling canplay an important role in understanding magnetite-based nanomaterials at theatomic scale for a deeper insight into the experimental observations. However,calculations based on density functional theory (DFT) are too costly forrealistically large models of magnetite nanoparticles. Classical force fieldmethods are very fast but lack of precision and of the description ofelectronic effects. Therefore, a cheap and efficient quantum mechanicalsimulation method with comparable accuracy than DFT is highly desired. Here, aless computational demanding DFT-based method, i.e. self-consistent chargedensity functional tight-binding (SCC-DFTB), is adopted to investigatemagnetite bulk and low-index (001) surface with newly proposed parameters forFe-O interactions. We report that SCC-DFTB with on-site Coulomb correctionprovides results in quantitatively comparable agreement with those obtained byDFT+U and hybrid functional methods. Therefore, SCC-DFTB is valued as anefficient and reliable method for the description magnetite. This assessmentwill promote SCC-DFTB computational studies on magnetite-based nanostructuresthat attract increasing attention for medical applications.

An efficient way to model complex magnetite: assessment of SCC-DFTB against DFT