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Top view of the atomic structure at the (001) interface. The gray circles represent O atoms at the interface MgO layer and the black circles represent the Mg atoms. The larger unfilled circles represent the interfacial transition metal atomic layer (either Fe or Co) above the O atoms. The square indicates the interstitial position occupied by B in the transition metal atomic layer. The arrows indicate the orientation of the two materials.
LPPD (see text) for the majority state with symmetry at the Fermi energy for the Co terminated interface. The empty circles are for the clean interface and the filled circles are for the interface with B coverage.
Total binding energy (in eV) and its two contributions for the interface and bulk positions of B.
Work of separation (in eV per interface transition metal atom) for clean and “boronized” interfaces.
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