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.
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Schedule a callMore From: Journal of the Chemical Society, Faraday Transactions 2
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