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• W1567951591 startingPage "10470" @default.
• W1567951591 abstract "The electronic density of states and mixing enthalpies of random substitutional ${mathit{A}}_{1mathrm{ensuremath{-}}mathit{x}}$${mathit{B}}_{mathit{x}}$ alloys have often been described within the single-site coherent-potential approximation (SCPA). There one assumes that each atom interacts with a fictitious, highly symmetric average medium and that at a given composition x, all A atoms (and separately, all B atoms) are equivalent (i.e., have the same charges and atomic sizes). In reality, however, a random alloy manifests a distribution of different (generally, low-symmetry) local environments, whereby an atom surrounded locally mostly by like atoms can have different charge-transfer or structural relaxations than an atom surrounded mostly by unlike atoms. Such ``environmental effects'' (averaged out in the SCPA) were previously studied in terms of simple model Hamiltonians. We offer here an efficient method capable of describing such effects within first-principles self-consistent electronic-structure theory. This is accomplished through the use of the ``special-quasirandom-structures'' (SQS) concept [Zunger et al., Phys. Rev. Lett. 65, 353 (1990)], whereby the lattice sites of a periodic ``supercell'' are occupied by A's and B's in such a way that the structural correlation functions closely mimic those of a perfectly random infinite alloy. The self-consistent charge density, total and local density of states, and mixing enthalpies are then obtained by applying band theory (here, the linearized augmented-plane-wave method) to the SQS. Application to ${mathrm{Ag}}_{0.5}$${mathrm{Pd}}_{0.5}$ and ${mathrm{Ag}}_{0.5}$${mathrm{Au}}_{0.5}$ alloys clearly reveals environmental effects; that is, the charge distribution and local density of states of a given atomic site depend sensitively not only on the composition and occupation of the site but also on the distribution of atoms around it. This SQS approach provides a rather general framework for studying the electronic density of states of alloys." @default.
• W1567951591 created "2016-06-24" @default.
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• W1567951591 date "1991-11-15" @default.
• W1567951591 modified "2023-09-26" @default.
• W1567951591 title "Electronic structure of random<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Ag</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Pd</mml:mi></mml:mrow><mml:mrow><mml:mn>0.5</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:…" @default.
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• W1567951591 doi "https://doi.org/10.1103/physrevb.44.10470" @default.
• W1567951591 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9999070" @default.
• W1567951591 hasPublicationYear "1991" @default.
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