Magnetic properties of Co impurities in bulk Au: DFT calculations

• Published in: Journal of magnetism and magnetic materials Vol. 290-291; pp. 364 - 366
• Main Authors: Sargolzaei, Mahdi, Opahle, Ingo, Richter, Manuel, Koepernik, Klaus, Nitzsche, Ulrike, Eschrig, Helmut
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-04-2005
• Subjects: Cobalt; Impurities; Lattice relaxation; Orbital magnetism; 71.55.Ak; 75.20.Hr; Impurities; Lattice relaxation; Cobalt; Orbital magnetism
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2004.11.261

In a recently presented X-ray magnetic circular dichroism (XMCD) study, the orbital/spin magnetic moment ratio of cobalt impurities inside gold host matrices has been determined and a large enhancement of the orbital moment for Co, compared with other dilute 3d-series metals has been observed. This means that a single cobalt atom deposited into bulk gold has a partially unquenched orbital moment. In the present work, the electronic structure of Co impurities inside gold has been calculated in the framework of local spin density approximation. The orbital and spin magnetic moment have been evaluated using the relativistic version of the full-potential local orbital minimum basis code. In agreement with experimental findings, the orbital moment is enhanced with respect to Co metal. On the other hand, lattice relaxation is found to reduce the orbital moment considerably, whereas the spin moment is less affected.