برهمکنش‌های فوق ریز در بلور USb2

Authors

  • جلالی اسدآبادی , سعید
  • فتحی , آرش
  • گشتاسبی راد , محمد
Abstract:

  The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions on the magnetic structure in USb2 compound. The investigation were performed applying the so called “band correlated” LDA+U theory self consistently. The self consistent LDA+U calculations were gradually added to the performed generalized gradient approximation (GGA) including scalar relativistic spin-orbit interactions in a second variation scheme. The result, which is in agreement with experiment, shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons in the ferromagnetic uranium planes.

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Journal title

volume 6  issue 2

pages  123- 136

publication date 2006-06

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