Dresden 2006 – wissenschaftliches Programm
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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
Dienstag, 28. März 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 Szotek2 — 1Fachbereich 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)