Berlin 2012 – scientific programme
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MA: Fachverband Magnetismus
MA 25: Electron Theory of Magnetism
MA 25.3: Talk
Wednesday, March 28, 2012, 10:00–10:15, H 0112
Magnetism without d Electrons from First Principles: Ground State and Spin Dynamics of the Diamond (111) Surface — •Guntram Fischer1, Pawel Buczek2, Wolfram Hergert1, Evgeny Chulkov3, Victor Tugushev3, Leonid Sandratskii2, and Arthur Ernst2 — 1University of Halle, Halle, Germany — 2University of San Sebastian, San Sebastian, Spain — 3Max Planck Institute for Microstructure Physics, Halle, Germany
The polar (111) surface of diamond has been studied within the framework of density functional theory using a KKR Greens Functions formalism. In agreement with experiment [1], we find an antiferromagnetic ground state driven by a Stoner instability in the manifold of p states. The spin-flip spectrum is determined from time dependent density functional theory [2]. The magnon dispersion is also analyzed in the frozen magnon approach and the Néel temperature is estimated using Monte Carlo simulations [3].
[1] Ramaker et al., Solid State Comm. 63, 335 (1987)
[2] Buczek et al., PRL 102, 247206 (2009)
[3] Fischer et al., PRB 80, 014408 (2009)