The electronic structure and magnetism of a rocksalt FeN(001) surface: A density functional study

다국어 초록 (Multilingual Abstract)

<P>We investigated the electronic structure and magnetism of the rocksalt FeN(001) surface. We considered both the ferromagnetic and antiferromagnetic configurations. We calculated the electronic structure using the full-potential linearized augmented plane wave method within generalized gradient approximation. We found that the antiferromagnetic phase is more stable than the ferromagnetic one, as in bulk, with an energy difference of 0.14 eV per the considered slab. The magnetic moments of the Fe atoms in the antiferromagnetic phase slab are 2.90 μ<SUB>B</SUB>, −2.26 μ<SUB>B</SUB> and 2.37 μ<SUB>B</SUB> for the surface, subsurface, and center layers, respectively, while the values for the ferromagnetic one are 2.85 μ<SUB>B</SUB>, 1.81 μ<SUB>B</SUB>, and 2.37 μ<SUB>B</SUB>, respectively. The detailed electronic structures for ferromagnetic and antiferromagnetic phases are compared and discussed with the calculated spin-densities and density of states. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)</P>