Dresden 2006 – wissenschaftliches Programm
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TT: Tiefe Temperaturen
TT 25: Correlated Electrons - Poster Session
TT 25.110: Poster
Mittwoch, 29. März 2006, 14:30–18:30, P1
Orbital ordering in the two-dimensional ferromagnetic semiconductor Rb2CrCl4 — •Udo Schwingenschlögl and Volker Eyert — Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany
We present the results of electronic structure calculations for the two-dimensional ferromagnet Rb2CrCl4 . They are obtained by the augmented spherical wave method as based on density functional theory and the local density approximation. In agreement with experimental data, Rb2CrCl4 is found to be semiconducting and displays long-range ferromagnetic order of the localized Cr 3d moments. The magnetic properties are almost independent of the structural modifications arising from a Jahn-Teller instability, which leads from the parent body-centered tetragonal K2NiF4 structure to a side-centered orthorhombic lattice. In contrast, our calculations give evidence for a strong response of the optical band gap to the corresponding structural changes.