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Icosahedral growth and non-metal-metal transition in strontium clusters
Vijay Kumar,Yoshiyuki Kawazoe +1 more
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This article is published in Scripta Materialia.The article was published on 2001-05-18. It has received 1 citations till now. The article focuses on the topics: Cluster (physics) & Strontium.read more
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Structure and electronic properties of PbnM (M=C, Al, In, Mg, Sr, Ba, and Pb; n=8, 10, 12, and 14) clusters: theoretical investigations based on first principles calculations.
TL;DR: Investigating the effect of impurity atoms on the structure and electronic properties of lead clusters reveals that the interplay between the atomic and electronic structure is crucial to understand the stability of these clusters.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Electronic structure of solids
Marvin L. Cohen,Marvin L. Cohen +1 more
TL;DR: A review of progress in calculating properties related to the electronic structure of solids is presented in this article with emphasis on the pseudopotential method, where the pseudoprocessor is used to calculate properties of the solids.
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Optimally smooth norm-conserving pseudopotentials
TL;DR: A simple modification of a standard pseudopotential generation scheme is developed, and the new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.
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Shells of atoms
TL;DR: In this paper, the authors consider how a solid evolves during the earliest stages of growth and propose a geometric shell of atoms as a representation of the evolution process of a solid, which is referred to as geometric shell structure.
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Giant magnetic moments in 4d clusters.
TL;DR: Electronic structure of 13-atom clusters of 4d nonmagnetic solids Pd, Rh, and Ru has been studied using a linear combination of atomic orbitals molecular-orbital approach within the density functional formalism and nonzero magnetic moments are found.