Lookup NU author(s): Michael Wardle,
Dr Jon Goss,
Professor Patrick Briddon
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The properties of a range of 3d transition metals and their complexes with hydrogen are studied using local-density-functional methods. The location of the impurity-related 3d bands strongly affects the electronic and magnetic properties of both substitutional and interstitial impurities, with high spins being preferred in line with Hund's rule. The relative formation energies of the defects are considered and the favorable defect for various growth conditions under equilibrium discerned, indicating strongly bound impurity pairs and impurity-hydrogen complexes. H-related local vibrational modes are compared with experimental observations, and in particular models proposed in the literature for Cu H complexes have been examined. © 2005 The American Physical Society.
Author(s): Wardle MG, Goss JP, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
Notes: Article no. 155108
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