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首页> 外文期刊>journal of applied physics >The Slaterndash;Pauling curve: First principles calculations of the moments of Fe1minus;cNicand V1minus;cFec
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The Slaterndash;Pauling curve: First principles calculations of the moments of Fe1minus;cNicand V1minus;cFec

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We have performed calculations of the electronic structure of the random substitutional alloys Fe1minus;cNicand V1minus;cFecusing the spinhyphen;polarized, selfhyphen;consistent Korringandash;Kohnndash;Rostoker coherenthyphen;potential approximation (KKRhyphen;CPA) method. This is a first principles method based on spin density functional theory and a local spin density approximation for the exchange and correlation functional. For fcc Fe1minus;cNic, a range of volumes were considered for 0.25c1.0, and it was found that the moments are sensitive to the volume in the Fehyphen;rich alloys near the INVAR concentration. In bcc V1minus;cFec, we find the average moments to decrease linearly with vanadium concentration (in the Fehyphen;rich alloys) and the vanadium moment to be antiparallel to the iron moment. The moments vanish when the vanadium concentration becomes greater than 0.7 which is in good agreement with experiment. In V1minus;cFec, in contrast to bcc Fe1minus;cNic, the bondingndash;antibonding lsquo;lsquo;valleyrsquo;rsquo; of the minority density of states (in which the Fermi level is pinned) persists over a wide range of concentrations.

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