KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractWe study the CoO/Ni interface by first principles calculations. Because the lattice mismatch is large, a realistic description requires a huge supercell. We investigate two interface configurations: in interface 1 the coupling between the Ni and Co atoms is mediated by O, whereas in interface 2 the Ni and Co atoms are in direct contact. We find that the magnetization (including the orbital moment) in interface 1 has a similar value as in bulk Ni but opposite sign, while in interface 2 it grows by 164%. The obtained magnetic moments can be explained by the local atomic environments. In addition, we find effects of charge transfer between the interface atoms. The Co 3d local density of states of interface 2 exhibits surprisingly small deviations from the corresponding bulk result, although the first coordination sphere is no longer octahedral. © Springer-Verlag 2012.
JournalThe European Physical Journal B