Ab initiostudy of structural stability of small 3dlate transition metal clusters: Interplay of magnetization and hybridization
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In this article, the structural stability of small clusters of 3$d$ late transition metals was analyzed using first-principles density-functional-theory-based calculations.Abstract:
Using first-principles density-functional-theory--based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures: layer-like structures with hexagonal closed packed stacking and more compact structures of icosahedral symmetry. We find that the Co clusters show an unusual stability in hexagonal symmetry compared to the small clusters of other members, which are found to stabilize in icosahedral-symmetry--based structure. Our study reveals that this is driven by the interplay between the magnetic-energy gain and the gain in covalency through the $s$-$d$ hybridization effect. Although we have focused our study primarily on clusters with 19 atoms, we find this behavior to be general for clusters with between 15 and 20 atoms.read more
Citations
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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation
TL;DR: An extensive and comparative study addresses size effects along with the evolution of d-orbital occupation for the TMn gas-phase cluster properties, found to be the main stabilization mechanism, helping in the understanding of the structural patterns.
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Magnetic and electronic properties of the nickel clusters Nin (n ⩽ 30)
TL;DR: In this paper, the magnetic properties and electron affinities of the Ni n (n ǫ⩽ 30) neutral and ionic clusters were studied using the density functional theory calculations with the PBE exchange-correlation energy functional.
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First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties
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Interplay between Chemical and Magnetic Order in FeRh Clusters
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References
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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Georg Kresse,Jürgen Hafner +1 more
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