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First principles systematics of ordered metallic monolayers : I. Groups I and II through Sr

Author: J C Boettger; Samuel B Trickey; Los Alamos National Laboratory.; United States. Army Research Office.; Quantum Theory Project for Research in Atomic, Molecular, and Solid-State Chemistry and Physics.
Publisher: Washington, D.C. : USDOD, 1989.
Edition/Format:   Book   Microform : National government publication : Microfiche : EnglishView all editions and formats
Summary:
Density functional calculations, in the local density approximation, are reported for hexagonal monolayers of Li, Br, Na, Mg, K, Ca, Rb and Sr. In parallel with the well known study of bulk metals by Moruzzi, Janak, and Williams, we calculate the equilibrium lattice parameter and the electronic properties at that configuration. Notable finds include the occurrence of both bond contraction and expansion, universal  Read more...
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Material Type: Government publication, National government publication
Document Type: Book
All Authors / Contributors: J C Boettger; Samuel B Trickey; Los Alamos National Laboratory.; United States. Army Research Office.; Quantum Theory Project for Research in Atomic, Molecular, and Solid-State Chemistry and Physics.
OCLC Number: 54393965
Notes: "Report no. ARO 24783-6-PH."
"Reprinted from J. Phys:Condens. Matter 1 (1989) 4323-4338."
Reproduction Notes: Microfiche. Washington, DC : DTIC, 1989. 1 microfiche.
Description: 16 pages
Responsibility: J.C. Boettger and S.B. Trickey.

Abstract:

Density functional calculations, in the local density approximation, are reported for hexagonal monolayers of Li, Br, Na, Mg, K, Ca, Rb and Sr. In parallel with the well known study of bulk metals by Moruzzi, Janak, and Williams, we calculate the equilibrium lattice parameter and the electronic properties at that configuration. Notable finds include the occurrence of both bond contraction and expansion, universal scaling of the equation of state, and densities of states at the Fermi level much larger than for bulk in Be and Sr. The possible existence and the characterisation of well localised surface states at gamma in Mg, Ca and Sr somewhat analogous to the state already found both experimentally and theoretically in Be are considered in detail.

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