Abstract
Using ab-initio simulations based on density functional theory, we systematically studied the interfacial properties of MgO films on O-rich FeO/Fe(001) surfaces with increasing number of MgO layers from one to three monolayers (MLs). The structural and the adhesion properties of the MgO/FeO/Fe(001) system were assessed and compared with those of simple MgO/Fe(001) interfaces. Our calculated results showed that the adhesion energy for MgO/FeO/Fe(001) was smaller than that for simple MgO/Fe(001). An analysis of the electronic structures and the charge rearrangements of the MgO/FeO/Fe(001) interfaces was also performed. The work functions of the MgO/FeO/Fe(001) systems upon the deposition of MgO films exhibited smaller decreases (0.45–0.67 eV) than those (1.43–1.74 eV) of the MgO/Fe(001) systems. In addition, the obtained work functions (3.77–3.99 eV) for MgO/FeO/Fe(001) were much larger than those (2.12–2.43 eV) for MgO/Fe(001).
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