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Dresden 2006 – scientific programme

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MA: Magnetismus

MA 20: Poster: Films(1-36) Transp(37-56) Ex.Bias(57-67) Spindyn(68-80) Micromag(81-95) Particle(96-109) Imag.+Surface(110-113) Spinelectr(114-122) Theory+Micromag(123-131) Spinstr+Aniso(132-142) MagMat(143-156) Meas(157,158) MolMag+Kondo(159-162) Postdead(163-)

MA 20.126: Poster

Tuesday, March 28, 2006, 15:15–19:15, P1

Self-interaction correction in multiple scattering theory – Application to transition metal oxides — •Markus Däne1,2, Guntram Fischer1, Wolfram Hergert1, Arthur Ernst3, Martin Lüders2, Walter M. Temmerman2, and Zdzislawa Szotek21Fachbereich Physik, Martin Luther Universität Halle-Wittenberg, Friedemann-Bach-Platz 6, 06108 Halle, Germany — 2Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom — 3Max Planck Institute of Microstructure Physics, 06120 Halle, Germany

In this work we study the electronic structure of 3d-transition metal oxides as obtained with the SIC-LSD method, implemented within multiple scattering theory[1]. We briefly describe the formalism and discuss important technical issues of its implementation within the KKR band structure method.
We present results of such important properties as lattice constants, local magnetic moments, band gaps and magnetic exchange constants and discuss them in comparison with the LSD and the experimental values.

[1] M. Lüders, A. Ernst, M. Däne, Z. Szotek, A. Svane, D. Ködderitzsch, W. Hergert, B. L. Györffy, and W. M. Temmerman, Phys. Rev. B 71, 205109 (2005)

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