Abstract
Both local density-functional (LDF) Stoner theory and spin-polarized LDF, each in conjunction with the scalar relativistic linear muffin-tin orbital technique, are used to study the magnetic properties of the neutral halogen-bridged transition-metal linear chains, denoted by MX (MNi or Pt, and XCl, Br, or I). Both approaches show the Ni-based compounds are antiferomagnetic, whereas the Pt-based compounds are paramagnetic. Besides these calculations, we have also studied the magnetism of the MX chain systems using the new density functional, which takes orbital polarization into account and uses a Hubbard interaction instead of the Stoner parameter. Despite the additional sophistication of this approach, very similar results are obtained.
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