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We perform a first-principles study of Mg adatom and adislands on theMg(0001) surface, and Be adatom on Be(0001), to obtain further insights intothe previously reported energetic preference of the fcc faulty stacking of Mgmonomers on Mg(0001). We first provide a viewpoint on how Friedel oscillationsinfluence ionic relaxation on these surfaces. Our three-dimensionalcharge-density analysis demonstrates that Friedel oscillations have maximawhich are more spatially localized than what one-dimensional average density ortwo-dimensional cross sectional plots could possibly inform: The well-knowncharge-density enhancement around the topmost surface layer of Mg(0001) isstrongly localized at its fcc hollow sites. The charge accumulation at thissite explains the energetically preferred stacking fault of the Mg monomer,dimer and trimer. Yet, larger islands prefer the normal hcp stacking.Surprisingly, the mechanism by which the fcc site becomes energetically morefavorable is not that of enhancing the surface-adatom bonds but rather thosebetween surface atoms. To confirm our conclusions, we analyze the stacking ofBe adatom on Be(0001) - a surface also largely influenced by Friedeloscillations. We find, in fact, a much stronger effect: The charge enhancementat the fcc site is even larger and, consequently, the stacking-fault energyfavoring the fcc site is quite large, 44 meV.

Friedel oscillations responsible for stacking fault of adatoms: The case of Mg(0001) and Be(0001)