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- W2042893209 abstract "Spin-polarized, self-consistent-field, scattered-wave calculations have been performed on Fe${M}_{14}$, Fe${M}_{26}$, and ${mathrm{FeCa}}_{18}$ clusters (M=Li,Na,K,Rb) modeling local environments of an isolated Fe impurity in bcc (M) and fcc (Ca) alkali-metal hosts. No stable moment is observed for the Ca host, while a spin moment of 2${ensuremath{mu}}_{B}$ is seen for Fe in the Li host which grows to over 3${ensuremath{mu}}_{B}$ in the Rb host. Orbital moments are also likely to be important because of the extreme atomic nature of the Fe d states. We infer these moments by consideration of the calculated 3${d}^{7}$ ground state. A configuration of nearly 3${d}^{7}$ for the Fe atom is inferred for all the alkali-metal hosts. Moment trends are explained in terms of nearly vanishing s-d hybridization in Rb but increasing s-d hybridization up the column to Li." @default.
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- W2042893209 date "1989-11-15" @default.
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- W2042893209 title "Formation of local moments on iron in alkali-metal hosts" @default.
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- W2042893209 doi "https://doi.org/10.1103/physrevb.40.10111" @default.
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