Berlin 2005 – scientific programme

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MA: Magnetismus

MA 20: Poster:Schichten(1-29),Spintrsp(30-45),Ex-Bias(46-63),Spindyn(64-75),Mikromat.(76-80),Cluster(81-94),Abbv.(95-99),Obflm(100-02),SpElek.(103-09),E-Theo(110-14),Mikromag.(115-16),Spin+PÜ(117-26),Mag.Mat.(127-51),Meth.(152-55),Mol.Mag(156-59),Kondo(160-65

MA 20.114: Poster

Monday, March 7, 2005, 14:00–18:00, Poster TU C

Calculated Magnetic Susceptibility of Palladium metal — •Maeng-suk Kim, Manuel Richter, Michael D. Kuz’min, Ingo Opahle, and Klaus Koepernik — Leibniz Institute for Solid and Materials Research, IFW, P.O. Box 270016, D-01171 Dresden

Magnetization curves of Pd have been calculated in the local spin density approximation (LSDA). The scalar-relativistic version of the full-potential local orbital code (FPLO−4) was used. The character of the calculated curves depends most strongly on the assumed lattice constant. A ferromagnetic ground state is obtained at the experimental lattice constant, a = 3.89 Å. At a = 3.84 Å  (the LSDA equilibrium value) the M(B) dependence is still noticeably curved upwards in small fields (B < 8 T) and downwards in higher fields, the initial susceptibility exceeding the experimental value by a factor of two. At a yet smaller lattice constant, a = 3.79 Å, the calculated initial susceptibility equals the experimental one, the upward curvature in small fields being hardly noticeable. The inflection point in the magnetization curve is associated with the presence of a saddle point in the 4d bands just below the Fermi level. The curvature of M(B) changes sign as the related Van Hove singularity in the minority subband hits the Fermi level.