First-principles study of the (0001)-MgB2 surface finished in Mg and B
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2014-04
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gruplac
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Abstract
We present a study based on Density Functional Theory (DFT) of the volume and
two surfaces (0001) of MgB2, one of them terminated in Mg and the other one terminated in B.
Each one of the surface was relaxed and their electronic properties were determined. From
calculation of the enthalpy of formation we found that the Mg-terminated surface is
energetically favored. The bands seem to present a formation similar to the Dirac's cone as that
are presented in graphene, but in MgB2 is above of the Fermi level. In the three cases, volume
and the two surfaces, the behaviour is boron-metallic, because there are strong presence of B
orbital’s in the neighborhood of the Ferm level.
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