Realistic interface between compounds with a big lattice mismatch


In this work we investigate the O-terminated CoO(111)/Ni(111) interface with the focus on its structure and stability. We constructed a supercell consisting of a  (6×6) Ni slab on the top of a (5×5) CoO substrate. Our calculations of the binding energy at the interface and work of adhesion using first principle calculations indicate that the formation of a transition Ni layer at the interface CoO/Ni is energeticaly favourable. The structural features of the transition layer let us to consider it as an interpolation fragment between CoO and Ni. The transition layer with 31 Ni atoms brings an additional gain in the stabilization energy for the CoO/Ni interface. Taking into account temperature fluctuations, we analyse how the structure of the transition layer affects the electronic and magnetic properties of the interface.