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• W2023876518 abstract "The ground-state and optical properties of the americium monopnictides, $mathrm{Am}X$ ($X=mathrm{N}$, P, As, Sb, and Bi) are investigated theoretically on the basis of first-principles electronic structure calculations, employing the local density approximation (LDA) as well as the $mathrm{LDA}+U$ approach. The LDA predicts pseudogap-like behavior in AmN and narrow gap $(39--78phantom{rule{0.3em}{0ex}}mathrm{meV})$ semiconducting behavior in AmP to AmBi at ambient conditions. The $mathrm{LDA}+U$ calculations predict semiconducting behavior with a real gap of $192phantom{rule{0.3em}{0ex}}mathrm{meV}$ for AmN and a pseudogap in AmP to AmBi. The computed semiconducting or pseudogap character is in fine agreement with the first photoemission experiments performed on AmN and AmSb films by Gouder et al. [preceding paper, Phys. Rev. B 72, 115122 (2005)]. This property is shown to result from the strong Am spin-orbit interaction, the Coulomb repulsion, and the particular $ptext{ensuremath{-}}dtext{ensuremath{-}}f$ hybridizations. The calculated equilibrium lattice constants obtained for the $mathrm{Am}X$ series using the $mathrm{LDA}+U$ technique are in good agreement with available experimental data. Also, the binding energies of the $5fmathrm{s}$ computed with the $mathrm{LDA}+U$ approach correspond well to $5f$ binding energies deduced from the photoemission spectra measured by Gouder et al. The high, temperature-independent paramagnetic susceptibilities of the $mathrm{Am}X$ are successfully explained by a Van Vleck mechanism. A pressure-induced valence transition at high pressure is predicted for AmN." @default.
• W2023876518 created "2016-06-24" @default.
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• W2023876518 date "2005-09-28" @default.
• W2023876518 modified "2023-10-14" @default.
• W2023876518 title "Electronic structure and optical properties of Am monopnictides" @default.
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• W2023876518 doi "https://doi.org/10.1103/physrevb.72.115123" @default.
• W2023876518 hasPublicationYear "2005" @default.
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