Abstract

This chapter considers ways to condense the information of the full Brillouin zone in simple chemical terms. The simplest analytical tool devised for this purpose is the density of states (DOS). The discussions cover the calculation and analysis of the DOS; the combined use of DOS and crystal orbital overlap population (COOP); the step-by-step determination of the DOS (the (Pt(NH3)4Cl)2+ chain); density of states and fragment molecular orbital interaction analysis (application to the [(C5H5)M] chains); and transition metal diborides with the AlB2 structure type (a 3D case study).

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