Electronic Structure of Metallic Beryllium

摘要: Band structure of metallic Be is calculated at various values the lattice constants with proper emphasis on deviation from free electron model. It found that keeps to be a metal up constant by 1.6 times as large normal lattice. The density-of-states has deep valley Fermi energy. charge distribution conduction electrons in real space more concentrated along line connecting atoms direction c -axis. There seems kind energy separation between bonding and an anti-bonding orbitals due strong hybridyzation s p wave functions. value coefficient electronic specific heat 0.145 mJ/mole·deg 2 , while observed 0.171 so enhancement factor determined 0.18. dimensions shape surfaces agree well experiment.