Electronic band structure of magnesium diboride

Authors:
  • DADavid R. Armstrong
    David R. Armstrong
  • PPPeter G. Perkins
    Peter G. Perkins
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Abstract
The band structure and density of states of magnesium diboride have been calculated by an LCAO approach. Despite there being an even number of valence electrons, the material is predicted to possess several Fermi surfaces and the consequent electronic properties. Population analysis shows substantial electron transfer from the magnesium atom to the two boron atoms in the unit.