科研之友
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摘要
Using first-principles density-functional calculations, we present a formalism for a reciprocal-space study of the electronic structure of random ternary alloys. The formalism is based on the augmented-space recursion introduced earlier by us in conjunction with the tight-binding linearized muffin-tin orbital method. Emphasis shall be given to the configurationally averaged Bloch spectral function, which will be a key quantity of our formalism and the reflection of its nature on the density of states will be discussed. We showcase the feasibility of our formalism by applying to two different alloy systems namely: face-centered-cubic based Cu1-x-yNixZny alloy and the series of disordered ternary Invar alloys, Fe1-x-yNixXy [X=Co, Pd, Pt]. The effects of short-range ordering and the magnetic properties of these alloys will be discussed in some detail and it will be shown that our predicted magnetic moment agrees well with earlier results.
- 出版日期2010-5-1
