Ferromagnetism in GaN: Gd: A density functional theory study Page: 1 of 14
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Ferromagnetism in GaN:Gd: A density functional theory study
Lei Liu', Peter Y. Yu1,2, Zhixun Ma , and Samuel S. Mao'
Lawrence Berkeley National Laboratory, Berkeley, CA 94720
2Department of Physics, University of California, Berkeley, CA 94720
First principle calculations of the electronic structure and magnetic interaction of
GaN:Gd have been performed within the Generalized Gradient Approximation (GGA) of
the density functional theory (DFT) with the on-site Coulomb energy U taken into
account (also referred to as GGA+U). The ferromagnetic p-d coupling is found to be over
two orders of magnitude larger than the s-d exchange coupling. The experimental
colossal magnetic moments and room temperature ferromagnetism in GaN:Gd reported
recently are explained by the interaction of Gd 4f spins via p-d coupling involving holes
introduced by intrinsic defects such as Ga vacancies.
75.50Pp, 71.20.Eh, 71.55.Eq, 71.70.-d1
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Stevenson, Cynthia & Stevenson, Cynthia. Ferromagnetism in GaN: Gd: A density functional theory study, article, February 4, 2008; Berkeley, California. (https://digital.library.unt.edu/ark:/67531/metadc894961/m1/1/: accessed March 28, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.