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- W2023943029 abstract "The magnetic spin susceptibility ${ensuremath{chi}}^{(mathrm{s}^)}$ and Knight shift ${K}_{s}^{(mathrm{s}^)}$ are calculated for the intermetallic ${A}^{mathrm{I}mathit{a}{B}^{mathrm{III}mathit{a}}}$ compounds LiAl, LiGa, LiIn, and NaIn and for the ${mathrm{AB}}^{mathrm{I}mathit{a}{B}^{mathrm{II}mathit{b}}}$ compounds LiZn and LiCd. For the ${A}^{mathrm{I}mathit{a}{B}^{mathrm{III}mathit{a}}}$ compounds, the investigations have been performed for the stoichiometric (ideal) structure as well as for a defect structure with vacancies in the alkali sublattice and substitutionals in the ${B}^{mathrm{III}mathit{a}}$ sublattice. The self-consistent scalar relativistic spin-polarized augmented-plane-wave method is used for these investigations. From the exchange polarization effect one finds that the exchange enhancement of ${ensuremath{chi}}^{(mathrm{s}^)}$ is in the range of 10% for the ${A}^{mathrm{I}mathit{a}{B}^{mathrm{III}mathit{a}}}$ compounds and of about 30% for the ${A}^{mathrm{I}mathit{a}{B}^{mathrm{II}mathit{b}}}$ compounds. Considering ${K}_{s}^{(mathrm{s}^)}$, the first two valence bands give a negative exchange polarization, which is found to be larger than the exchange enhancement effect for the electronic states at the Fermi surface. The calculated spin values ${K}_{s}^{(mathrm{s}^)}$(AB) show the same trend as the experimental ${K}_{s}$ elements for all compounds studied here. For all ${A}^{mathrm{I}mathit{a}{B}^{mathrm{III}mathit{a}}}$ compounds, however, satisfactory results are only obtained for the defect phases. From the comparison of ${K}_{s}^{mathrm{theor}}$ and ${K}_{s}^{mathrm{expt}}$, one can conclude that for the Li${B}^{mathrm{III}mathit{a}}$ phases the number of valence electrons per unit cell should be more than 0.5 to 3.5% smaller than the value for the perfect lattice." @default.
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- W2023943029 date "1986-09-15" @default.
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- W2023943029 title "Magnetic properties of binary intermetallic Zintl phases of the<i>B</i>32 type" @default.
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- W2023943029 doi "https://doi.org/10.1103/physrevb.34.3868" @default.
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