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The theoretical framework is the density functional theory in the local density approximation. Valence electrons are treated explicitly, and the core-valence interaction is described with angular-momentum-dependent pseudopotentials constructed with the Martins-Troullier procedure [J. L. Martins and N. Trouiller, Phys. Rev. B 46, 1766 (1992)]. Nonlinear core corrections are included for lithium. The basis set consists of plane waves up to an energy cutoff of 30 Ry.
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The electron density is assigned to a specific layer after the electron wave functions have been projected into the Li and Al atomic wave functions.
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