Abstract
The physical properties of ultrathin MgO films supported on Fe(001) surfaces were systematically studied with increasing MgO thickness from one to three layers (L) by using a first-principles totalenergy approach based on the density functional theory. The atomic geometry and the adhesion characteristics of the metal-oxide interfaces of MgO/Fe(001) in the range of 1L-3L MgO were investigated. O-Fe bonds were formed across the interfaces, and weak interfacial adhesion was observed. For each oxide thickness, the adhesion energy had an intermediate value between those for MgO/Ag(001) and MgO/Mo(001). The variations in the electronic structures of the Fe substrate and of the adsorbed MgO layers with MgO thickness are also presented. The shapes of the layerprojected densities of states exhibited significantly different features for the ultrathin MgO films. Changes in the work function of the Fe(001) surface upon the adsorption of ultrathin MgO films were investigated. The adsorption of ultrathin MgO films was found to decrease the work function by as much as 1.43-1.74 eV due to the positive interface dipole induced by the formation of the metal-oxide interface.
| Original language | English |
|---|---|
| Pages (from-to) | 2291-2296 |
| Number of pages | 6 |
| Journal | Journal of the Korean Physical Society |
| Volume | 59 |
| Issue number | 3 |
| DOIs | |
| State | Published - 15 Sep 2011 |
Keywords
- Electronic structures
- First-principles calculations
- MgO/Fe(001) interfaces
- Physical properties