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O: Fachverband Oberflächenphysik

O 52: Poster: Electronic structure: Surface Magnetism and Spin Phenomena

O 52.7: Poster

Tuesday, March 13, 2018, 18:15–20:30, Poster B

Magnetic anisotropy of individual Fe and Co atoms on a MgO/Ag(001) substrate — •Stanislav Stupko¹, Eva Rauls², Wolf Gero Schmidt¹, and Uwe Gerstmann¹ — ¹University of Paderborn, Paderborn, Germany — ²University of Stavanger, Stavanger, Norway

Combining high energy resolution of radio-frequency (RF) resonance methods with the spatial resolution and manipulation capabilities of scanning tunneling microscopy (STM) provide a promising avenue to study single-spin resonance at the nanoscale. Recent experiments study are promising by investigating single double-decker molecules(TbPc2) [1] and individual Fe- and Co-atoms placed on a magnesium oxide film [2]. In this work, we treat the system investigated in [2] with a full relativistic density-functional theory (DFT) approach (implemented in the Quantum ESPRESSO package), for all possible adsorption sites. Within non-collinear DFT, we compute the anisotropy of the magnetic properties, including the full EPR fingerprint. In particular, the orbital magnetization for the investigated periodic system is evaluated using a Berry-phase formula [3]. By this, we are able to clarify some open questions concerning Fe and Co adsorption, such as differences in STM/EPR signals for different Fe-atoms or their absence in case of Co-atoms.

[1] Müllegger et al., Phys.Rev.Lett. 113, 133001 (2014).

[2] Baumann et al., Science 350, 6259 (2015).

[3] Ceresoli et al., Phys.Rev. B 81, 060409(R) (2010).