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Title: An ab initio study of polytetrahedral packing: the Al-Mg system
Authors: Narasimhan, Shobhana
Davenport, James W
Keywords: Quasi-Crystals
Issue Date: 1-Jan-1995
Publisher: American Physical Society
Citation: Physical Review B 51(1), 659-662 (1995)
Abstract: We have performed first-principles local-density-approximation calculations on aluminum-magnesium intermetallic compounds. Experimental studies of this system have shown that complex topologically close-packed structures with large unit cells are favored over simpler planar structures. We show that this is due to the opening of a quasigap in the density of states at the Fermi level; our results for total energies confirm that this lowers the energy. These electronic effects resemble those measured and calculated for quasicrystals which have similar chemical compositions and structures.
Description: Restricted Access
Other Identifiers: 0163-1829
Appears in Collections:Research Articles (Shobhana Narasimhan)

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