Atomic Configuration of Point Defects
In this first chapter, we define the objects that we shall be dealing with throughout this textbook. The defects are defined by their chemical nature and their geometrical configuration. As will be seen in [1.1], the geometrical configuration, which includes the interaction of the defect with the lattice, i.e., the lattice rearrangement around the defect, can be experimentally obtained from “spectroscopic” measurements (electron paramagnetic resonance and optical techniques). Considerations on defect geometry are necessary from the beginning for two reasons: first, atomic configurations and electronic structures are not independent, and secondly, the symmetry allows one, through the use of group theory, to simplify the treatment of electronic structures.
KeywordsBasis Function Point Defect Irreducible Representation Symmetry Operation Character Table
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