Ordering trends in transition metal alloys from tight-binding electronic structure calculations.

Accurate prediction of the ordering behavior of transition metal alloys from the electronic structure is a challenging task, opening the way to build materials with unique properties in a controlled way. To this goal, we provide an accurate model based on the fourth-moment approximation of the tight-binding approach, which exhaustively gives ordering trends as a function of d-band filling, within maps where both the d-band positions and widths are used as parameters. [ABSTRACT FROM AUTHOR]