Calculation of Surface Structural Energies

Calculated energies may be used to deduce both static and dynamic structural properties of surfaces and interfaces. The classes of models used for such calculations, ranging from empirical to ab-initio, will be reviewed. 

The local density functional method will be discussed in greater detail, including the linear augmented plane wave formalism for implementing this method with great accuracy and generality. 

Examples from two areas will be used to illustrate the capabilities of this approach: The geometries and vibrational modes of hydrogen chemisorbed on transition metal surfaces, and structure and formation of silicon interfaces with expitaxial silicides. Comparisons will be made with other models. 

In conclusion, the limitations of existing methods will be discussed.