Spin and orbital magnetism of coinage metal trimers (Cu3, Ag3, Au3): A relativistic density functional theory study | Zendy

Mahdi Afshar | Zendy; Mohsen Sargolzaei | Zendy

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Spin and orbital magnetism of coinage metal trimers (Cu3, Ag3, Au3): A relativistic density functional theory study

Author(s) -

Mahdi Afshar,

Mohsen Sargolzaei

Publication year - 2013

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4834336

Subject(s) - magnetism , density functional theory , trimer , magnetic moment , copper , relativistic quantum chemistry , electronic structure , chemistry , condensed matter physics , metal , spin (aerodynamics) , physics , atomic physics , computational chemistry , nuclear magnetic resonance , dimer , thermodynamics , organic chemistry

We have demonstrated electronic structure and magnetic properties of Cu3, Ag3 and Au3 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 0.21μB was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers

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