Disentangling coordination and alloy effects in transition-metal nanoalloys from their electronic structure

Accurate prediction of local properties of transition-metal nanoalloys from the electronic structure is a challenge for building new materials with novel properties in a controlled way. To this aim, developing unified descriptions of local electronic states as a function of a minimal set of parameters is the way to disentangle structural and chemical effects. This is achieved here within sp-d tight-binding calculations using a self-consistent procedure taking into account both the changes in the structural environment (coordination effect) and in the chemical one (alloying effect). From these calculations, trends in the distributions of energy electronic states are obtained through band shifts and widths allowing one to study in a systematic way ordering tendency and local properties in nanoalloys in a wide range of sizes and structural complexity.