Structure and Energetics of Clean Surfaces

Abstract

In the preceding chapter electronic structure methods were introduced which allow the evaluation of the total energy of a particular system. At zero temperature, the stable structure of a specific system is given by the structure with the minimal total energy. Therefore total-energy calculations are so important for the structural determination of surfaces. As far as finite temperature effects are concerned, the minimum of the free energy is the appropriate quantity. In the following sections, the electronic and geometric structure and the energetics of clean surfaces and their determination by first-principles calculations will be addressed. In addition, the underlying principles that lead to a particular structure will be thoroughly discussed. Since the surface vibrational modes are strongly related to the structure of the surface, surface phonons will also be addressed in this chapter.