Advances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).
|Title of host publication||Materials Research Society Symposia Proceedings|
|Publisher||Materials Research Soc|
|Number of pages||6|
|Publication status||Published - 1986|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials