Ferromagnetism in GaN: Gd: A density functional theory study

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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 (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.

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Stevenson, Cynthia & Stevenson, Cynthia February 4, 2008.

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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 (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.

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  • Journal Name: Physical Review Letters

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  • Report No.: LBNL-270E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 928950
  • Archival Resource Key: ark:/67531/metadc894961

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  • February 4, 2008

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

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  • Jan. 4, 2017, 5:50 p.m.

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Stevenson, Cynthia & Stevenson, Cynthia. Ferromagnetism in GaN: Gd: A density functional theory study, article, February 4, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc894961/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.