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首页> 美国政府科技报告 >Slater-Pauling Curve: First Principles Calculations of the Moments of Fe/sub 1-C/Ni/sub C/ and V/sub 1-C/Fe/sub C/
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Slater-Pauling Curve: First Principles Calculations of the Moments of Fe/sub 1-C/Ni/sub C/ and V/sub 1-C/Fe/sub C/

机译：slater-pauling曲线：Fe / sub 1-C / Ni / sub C /和V / sub 1-C / Fe / sub C /的矩的第一原理计算

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We have performed calculations of the electronic structure of the random substitutional alloys Fe/sub 1-c/Ni/sub c/ and V/sub 1-c/Fe/sub c/ using the spin-polarized, self-consistent KKR-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 Fe/sub 1-c/Ni/sub c/, a range of volumes were considered for 0.25 < c < 1.0, and it was found that the moments are sensitive to the volume in the Fe-rich alloys near the INVAR concentration. In bcc V/sub 1-c/Fe/sub c/, we find the average moments to decrease linearly with vanadium concentration (in the Fe-rich alloys) and the vanadium moment to be anti-parallel to the iron moment. The moments vanish when the vanadium concentration becomes greater than 0.7 which is in good agreement with experiment. In V/sub 1-c/Fe/sub c/, in contrast to bcc Fe/sub 1-c/Ni/sub c/, the bonding-antibonding ''valley'' of the minority density of states (in which the Fermi level is pinned) persists over a wide range of concentrations. (ERA citation 12:000733)

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