Electronic and magnetic properties of interfaces of Ni with Ag/Cu/Au substrates using augmented space formalism

Abstract

We model an interface of Ni as an alloy due to interdiffusion of atoms. Alloy composition is taken different at different layers. We observe significant effect of the interdiffusion on electronic and magnetic properties of each layer. These properties also depend on number of layers of Ni deposited on metal substrates. The study is density functional theory (DFT) based first principle calculation using augmented space formalism (ASF) coupled with recursion and tight binding linear muffin tin orbital (TB-LMTO) methods. The formalism is also extended to sharp interface when interdiffusion is negligible.