Optical absorption in PETN and RDX

Electrical Engineering and Physics Depts, Michigan Tech Univ, Houghton, MI 49931-1295, USA 

The theoretical prediction of the optical absorption profile of a solid using first-principles methods has produced results in reasonable agreement with experiment for a variety of systems [2-4], For example, several ionic crystals were studied extensively, generally using the Hartree-Fock one-electron approximation [5], through the extreme-ultraviolet. Lithium fluoride was the focus of a particularly detailed comparison [6-8], providing excellent confirmation of the applicability of the band theory of solids for optical absorption. 

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