The influence of adsorbates on the magnetic structure of the Fe/Ir(001) surface

Abstract: We present a detailed ab initio study of the electronic structure and magnetic order of one Fe monolayer on the Ir(001) surface covered by adsorbed oxygen and hydrogen [1]. Results will be compared with a clean Fe/Ir(001) limit which has been intensively studied recently [2-4] and a strong tendency to the antiferromagnetic order and a complex magnetic structure were indicated. We show that the adsorption of oxygen (and also of the hydrogen) leads to the p(2x1) antiferromagnetic order. This result was obtained by two complementary approaches, namely using the total energy evaluations for limited number of magnetic configurations and by a disordered local moment analysis. Finally, based on the calculated magnetic ground states, we also estimate theoretically the spin-polarized scanning tunneling images using a simple Tersoff-Hamann model.

[1] F. Maca, J. Kudrnovsky, V. Drchal, J. Redinger, Phys. Rev. B 88, 45423 (2013).
[2] V. Martin, W. Meyer, C. Giovanardi, L. Hammer, K. Heinz, Z. Tian, D. Sander, and J. Kirschner, Phys. Rev. B 76, 205418 (2007).
[3] J. Kudrnovsky, F. Maca, I. Turek, and J. Redinger, Phys. Rev. B 80, 064405 (2009).
[4] L. Deak, L. Szunyogh, and B. Ujfalussy, Phys. Rev. B 84, 224413 (2011).