Electronic-structure studies on Ni-P alloys have been carried out in order to elucidate the electronic and magnetic behavior and the stability of amorphous Ni-P glasses. Our studies invoke a mixed approach where a cluster of atoms is treated accurately through ab initio techniques while the remaining solid manifests itself as an effective medium. The calculated electronic density of states show general features in agreement with specific-heat and photoemission experiments. We address the issue of disappearance of magnetism in Ni-P alloys with increasing P concentration. Our studies clearly show that this disappearance of magnetism is not accompanied by a filling of the transition-metal d band. On the contrary, the number of d holes remains nearly constant while the alloy demagnetizes itself through a modification of its electronic structure induced by P p states. Our studies do not support any substantial charge transfers to or from P to Ni. We also discuss the glass-forming ability of amorphous Ni-P glass within 15–26 at. % P through realistic energy calculations.

• Received 1 June 1987

DOI:https://doi.org/10.1103/PhysRevB.36.5446