Dresden 2011 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 63: Poster II (Surface Magnetism/ Magnetic Imaging/ Topological Insulators/ Spin Structures and Magnetic Phase Transitions/ Graphene/ Magnetic Thin Films/ Magnetic Semiconductors/ Magnetic Half-metals and Oxides/ Spin-dependent Transport/ Spin Excitations and Spin Torque/ Spin Injection and Spin Currents in Heterostructures/ Spintronics/ Magnetic Storage and Applications)
MA 63.57: Poster
Freitag, 18. März 2011, 11:00–14:00, P2
The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5 — •Udo Schwingenschlögl and Hao Wang — PSE Division, KAUST, 23955-6900 Thuwal, Kingdom of Saudi Arabia
We present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic.
Reference: J. Phys.: Cond. Matter 22, 416002 (2010)