The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by first-principles

International audienceQuantum-chemical ab initio calculations are performed to give a thorough description of structural, energetic and electronic properties of Pt(111)/α-Fe 2 O 3 (0001) systems by spin-polarized density functional theory, accounting for the on-site Coulomb interaction. Towards the better understanding of Pt(111)/α-Fe 2 O 3 (0001) interfaces, two terminations of α-Fe 2 O 3 (0001) surface, namely the single Fe-and the O 3-termination, are considered and coupled with the four possible (top, hcp, fcc, bridge) sites o