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Abstract

Surface science is one of the cutting edge research realms that have contributed significantly in breaking through discoveries. Computational simulations have played a key role in this regard by providing a microscopic understanding of the physical and chemical properties of surfaces and interfaces.
 
In this talk Dr Hamad will shed light on the challenges of simulating such systems and the increasing demands of high performance computing to extend our investigations for sufficiently large systems that simulate the reality.
 
The first part of the talk will present our recent studies in the field of magnetism. In these studies we investigate the interlayer exchange coupling that causes the giant magneto resistance (GMR) phenomenon [1] as well as the magnetocrystalline anisotropy (MCA) [2] that have contributed significantly in recording media technology. These phenomena have played a key role in miniaturizing electronic devices that have dramatically enhanced our daily life. Our calculations have shown the intimate relation between geometry and magnetic polarization, from which we predict the promising structures for perpendicular recording media [3].
 
In the second part Dr Hamad will address one problem that haunts both governments and scientists, namely the carbon monoxide (CO) emission. For this topic, we perform ab-intio calculations to study the catalytic reactions of CO oxidation on transition metal surfaces to convert it into a less harmful CO2 gas [4]. The understanding of these reactions requires prerequisite investigations of reactants' adsorption on the catalyst that has to be simulated using large supercells for reliable results. In our investigations we predict the reaction paths and the energy barriers of such catalytic processes.
 
[1] A. Fert, P. Grünberg, A. Berthélémy, F. Petroff, and W. Zinn, J. Mag. Mag. Mater. 140-144, 1 (1995).
[2] V. Cros, F. Petroff, J.Vogel, A. Fontaine, J.L. Menéndez, A. Cebollada, W. Grange, J.P. Kappler, M. Finazzi, and N. Brookes, Europhys. Lett. 49, 807 (2000).
[3] 22. B. Al-Qasem, B. A. Hamad and J. M. Khalifeh, J.Phys. Eur.B62, 433 (2008).
[4] I. A. Erikat, B. A. Hamad and J. M. Khalifeh , Eur. Phys.J. B 67, 45 (2009).

For more information contact Tania Biberian, tel. 22208600 or email t [dot] biberian [at] cyi [dot] ac [dot] cy