Charge Transfer in Al-Ni alloys: a Spin Selective Study

Abstract Charge transfer between the constituent atoms is thought to be important for the stability of crystal structures. In our previous work [1] the transferred charge in the case of Al 3 Ni and AlNi 3 was estimated from Auger parameter measurements. In the present study, performing non relativistic spin-restricted and spin-unrestricted DV X α molecular orbital calculations of model cluster we obtain more detailed information on the particular orbitals involved in the charge transfer processes.