Abstract
The structures of pure and Ca-segregated MgO (001) surfaces have been studied using first-principles density-functional theory. The relaxation and rumpling for the pure surface are found to be 0.48% and 1.62%, respectively. Ca segregation significantly modifies the surface structure. The surface-segregated Ca atoms protrude outwards owing to the size mismatch between Ca and Mg. Consequently, their nearest neighbor oxygen atoms are pulled up. The value of the protrusion of Ca atoms is strongly dependent on the Ca coverage of the surface.
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