Abstract
When the atomic-scale geometry of an interface or surface is known, its properties can be estimated and understood in terms of elementary theory of its electronic structure, or can be accurately calculated using full local-density theory. This is illustrated in terms of semiconductor heterojunctions and ideal semiconductor surfaces. The necessity for self-consistency is discussed in this connection. It is less certain that the atomic-scale geometries can be reliably predicted. This is discussed in terms of reconstruction of semiconductor surfaces, and the silicon surface in particular.
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