Abstract
In this paper we present a detailed analysis of the atomic and spin-electronic structure ofan Al infinite single-row atomic wire (Al-ISAW). Our work is based on ab initioself-consistent field calculations within the local density approximation, and we predictstructural transformations during elongation using the norm-conserving (NC) and projectoraugmented-wave (PAW) pseudopotentials. The results obtained by the NC pseudopotentialare in good agreement with those obtained by the PAW pseudopotential. We confirm thatthe Al-ISAW shows a metal–insulator transition and fractures when elongated beyondthe equilibrium length. Then, a wire with antiferromagnetic ordering is foundto be the lowest energetically. We find that the magnitude of spin polarizationin the vicinity of nuclei is marginal and does not play an important role in thePeierls instability. The present results show that the NC pseudopotential can givean accurate physical picture of the atomic and spin-electronic structures of theAl-ISAW.
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