Application of a New Tight-Binding Total Energy Method to 4-d Transition Metals and Compounds

摘要

Since the appearance of the classic Slater-Koster (SK) paper (1) in 1954, numerous applications using the tight binding method as an interpolation scheme have been published, These works cover a wide spectrum of approaches ranging from those that aim toward simplicity by reducing the number of orbitals used, thus requiring determination of a small number of parametes, to those application that emphasize accuracy, hence requiring a large number of parameter for implementation. The first author of this article and various collaborators have adopted the latter point of view in a series of papers including a handbook applying the SK method (2).