Bloch waves and their corresponding atomic and molecular orbitals in high energy electron diffraction

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Abstract
The localized ‘atomic’ or ‘molecular’ orbitals corresponding to Bloch waves strongly bound to atomic strings are studied. It is shown how the symmetries and energies of the Bloch waves are related to these localized states. Detailed calculations are presented for Mo〈111〉, Au〈110〉 and Si〈110〉. A new critical voltage in Si〈110〉 at which two Bloch waves of the same symmetry become accidentally degenerate is explained in terms of ‘bonding’ and ‘antibonding’ ‘molecular’ orbitals using a simplified L.C.A.O. method.