Energy Bands in Cubic Ice. Ab Initio Calculation Using the Method of Linear Combination of Molecular Orbitals

Abstract

AbstractAn LCMO calculation is made of the energy bands of cubic ice with a suitable model structure. With respect to a previous tight‐binding calculation important terms are included consistently with an ab initio derivation and the matrix elements are obtained at any k vector in the Brillouin zone. The problem of the excitonic levels is discussed. The influences of crystal structure features on the electronic states are evaluated. A comparison with very recent experimental VUV, XPS, UPS data is performed and a better understanding of the electronic properties of ice is achieved.