Physics – Condensed Matter – Materials Science
Scientific paper
2012-02-06
Physics
Condensed Matter
Materials Science
27 pages manuscript, 4 figures
Scientific paper
We propose a computationally efficient atom-superposition-based method for simulating spin-polarized scanning tunneling spectroscopy (SP-STS) on complex magnetic surfaces based on the sample and tip electronic structure obtained from first principles. By directly calculating bias-integrated terms, we avoid numerical errors of the differentiation of the tunneling current with respect to the bias voltage in determining the differential conductance (dI/dV). The capabilities of our approach are illustrated for a Cr monolayer on a Ag(111) surface in a noncollinear magnetic state. We find evidence that the simulated tunneling spectra and magnetic asymmetries are sensitive to the tip electronic structure, and we analyze the contributing terms. Related to SP-STS experiments, we show how to simulate two-dimensional differential conductance maps and qualitatively correct effective spin polarization maps on a constant current contour above a magnetic surface. Moreover, we derive alternative expressions for dI/dV and suggest a combined experimental-theoretical procedure that might help to extract surface and tip electronic structure information from experimentally measured spectra.
Hofer Werner A.
Palotás Krisztián
Szunyogh László
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