Berlin 2012 – wissenschaftliches Programm

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KR: Fachgruppe Kristallographie

KR 5: Poster I – including Multiferroics (MA with DF, DS, KR, TT)

KR 5.52: Poster

Dienstag, 27. März 2012, 12:15–15:15, Poster A

Structural, electronic, and magnetic properties of CoO/Ni interfaces — •Udo Schwingenschlögl, Sergiy Grytsyuk, and Fabrizio Cossu — KAUST, PSE Division, 23955-6900 Thuwal, Kingdom of Saudi Arabia

We study the CoO/Ni interface. Since the lattice mismatch of Ni with respect to CoO is about 21% we use a large supercell for our first-principles calculations, which reduces the lattice mismatch to 0.8%. We investigate the structural, electronic, and magnetic properties of two CoO/Ni interfaces: (1) An O layer mediates the coupling between Ni and Co and (2) direct Ni-Co contact. Our results indicate that the magnetization is reduced by 19% in the first case, while in the second case it increases by 106% as compared to bulk Ni. The magnetic moments of the Ni atoms are larger if the exchange coupling is mediated by O atoms, while for direct contact with the Co atoms they become smaller than in the bulk. The Co 3d local density of states of the second interface shows surprisingly small deviations from the corresponding bulk results, although the first coordination sphere is no longer octahedral.