ASA-LSDA

Figure 1. The energy of bcc and hep randoiri alloys and the ])ai tially ordered a phase relative to the energy of the fee phase (a), of the Fe-Co alloy as a function of Co concentration. The corresponding mean magnetic moments are shown in (h). The ASA-LSDA-CPA results are shown as a dashed line for the o ])hase, as a full line for the her ]>hase, as a dot-dashed line for the hep phase, and as a dotted line for the fee phase. The FP-GGA results for pure Fe and Co are shown in (a) by the filled circles (bcc-fcc) and triangles (hep-fee). In (b) experimental mean magnetic moments are shown as open circles (bcc), open scpiares (fee) and open triangles (hep).

Antiphase boundary (APB) conservative vacancy segregation at Arrhenius plot Asymmetrical mixtures Atomic-sphere approximation (ASA) ASA-LSDA... 

We have used the multisublattice generalization of the coherent potential approximation (CPA) in conjunction with the Linear-MufRn-Tin-Orbital (LMTO) method in the atomic sphere approximation (ASA). The LMTO-ASA is based on the work of Andersen and co-workers and the combined technique allows us to treat all phases on equal footing. To treat itinerant magnetism we have employed for the local spin density approximation (LSDA) the Vosko-Wilk-Nusair parameterization". 

Figure l.The CPA-LSDA-ASA results for the energy of bcc (fat lines) and fee (thin lines) random and ordered alloys. The fee random phase is the referenee energy and defines zero in the graph. The random phases are given in full drawn lines and the ordered phases are given in dashed lines. 

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