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Title: Spin and orbital magnetism of coinage metal trimers (Cu{sub 3}, Ag{sub 3}, Au{sub 3}): A relativistic density functional theory study

We have demonstrated electronic structure and magnetic properties of Cu{sub 3}, Ag{sub 3} and Au{sub 3} trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μ{sub B} was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.
Authors:
 [1] ;  [2]
  1. Department of Physics, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of)
  2. Department of Chemistry, Shahrood University of Technology, Shahrood (Iran, Islamic Republic of)
Publication Date:
OSTI Identifier:
22251374
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 3; Journal Issue: 11; Other Information: (c) 2013 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COPPER; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; GOLD; L-S COUPLING; MAGNETIC PROPERTIES; MAGNETISM; RELATIVISTIC RANGE; SILVER