The structural and magnetic properties of M Si 46 (M = Mn , Fe , Co and Ni ) clathrates have been studied using density functional theory calculations within the generalized gradient approximation. When the structures involve a dopant at the center of a Si 20 or Si 24 cage, the results show that the neighboring atoms around the dopant are drawn in toward the center. Some of the silicon clathrates with a Mn or Co dopant at the center site of a Si 20 cage, or a Mn , Fe or Ni dopant at the center site of a Si 24 cage are found to be half-metallic materials with large magnetic moments, and others with a Fe or Ni dopant at the center site of a Si 20 cage or a Co dopant at the center site of a Si 24 cage display semi-metallic characters. In particular, MnSi 46 with a half-metallic gap of 0.70 eV and a magnetic moment of 5.00 μ B shows promise for applications in the field of spintronics.
Fe-family of superconductors: Influence of Ni dopant on the superconductivity in BaFe2As2 crystal and the relaxation volume- CORRIGENDUM