Effective calculation of LEED intensities using symmetry-adapted functions.
In: Journal of Physics C: Solid State Physics, Vol. 17, No. 2: pp. 353-362
The calculation of LEED intensities in a spherical-wave representation can be substantially simplified by symmetry relations. The wave field around each atom is expanded in symmetry-adapted functions where the local point symmetry of the atomic site applies. For overlayer systems with more than one atom per unit cell symmetry-adapted functions can be used when the division of the crystal into monoatomic subplanes is replaced by division into subplanes containing all symmetrically equivalent atomic positions.