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Theory of Fe, Co, Ni, Cu, and their complexes with hydrogen in ZnO

Lookup NU author(s): Michael Wardle, Professor 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.

Publication metadata

Author(s): Wardle MG, Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2005

Volume: 72

Issue: 15

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.72.155108

Notes: Article no. 155108 13 pages


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