Ferromagnetism in GaN:Gd: A density functional theory study

Lei Liu, Peter Y. Yu, Zhixun Ma, Samuel S. Mao

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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 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 2 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.

Original languageBritish English
Article number127203
JournalPhysical Review Letters
Issue number12
StatePublished - 28 Mar 2008


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