A first-principle approach to a spin-polarised metal oxide surface Fei Gao 1 , Nicholas Harrison 1 , Patrick Keil 2 1 Imperial College London, UK, 2 BASF Coatings GmbH, Germany First principle calculation plays an essential role in surface chemistry, which brings us an atomistic point of view of interpreting the chemistry and physics of material surfaces. There is a great deal of current interest in the molecular level understanding of the interfaces involved in catalysis and corrosion. This is hard to obtain experimentally and for strongly interactingsystemsis hard to model with empirical force fields. The advent of large scale ab initio molecular dynamics (AIMD) as a practical approach to these systems is therefore of great importance. We present the geometry and electronic structure of spin-polarised Fe x O y . As a description of strong on- siteelectroniccorrelation is essential results obtained with different approximations to electronic exchange and correlation are compared along with the computational cost. Specifically the geometry, thermodynamics and electronic structure obtained with thegeneralised gradient approximation (GGA), generalised gradient approximation with Hubbard-like correction (GGA+U), and global hybrid functionals (PBE0) are compared. The predicted lattice constants and magnetic moments, along with the projected density of states (PDOS) are compared with the available diffraction and spectroscopic measurements. Calculations were performed using localGaussianbasis sets in the CP2K and CRYSTAL codes.
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© The Author(s), 2022
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