Characterization of Mg low-index surfaces by first-principlesMiha Gunde
, 2017, magistrsko delo
Opis: In this work, three surfaces, namely, Mg(0001), Mg(10 ̄1 0) and Mg(11 ̄2 0) are investigated by means of Density Functional Theory and Generalized Gradient Approximation first-principle calculations. The surfaces have been characterized in terms of their interlayer distances, surface energies, Projected Density of States and Surface Core Level Shifts. Contrary to what was found in previous studies based on Density Functional Theory-Local Density Approximation, the use of Generalized Gradient Approximation exchange correlation functional unravels the oscillatory behavior of both interlayer distances and Surface Core Level Shifts of Mg(10 ̄1 0). Moreover,
the Projected Density Of States of un-reconstructed Mg(11 ̄2 0) exhibit the typical quantisation of electronic levels associated to a 2D-confinement of a 3D nearly-free electron gas, as observed in nano-wires, and a Peierls instability along the unconfined direction. Different possible reconstructions on Mg(11 ̄2 0) have then been investigated. In particular, it is found that the
surface energy of (2X1) and (3X1) reconstructions is almost degenerate and lower than the surface energy of the unreconstructed Mg(11 ̄2 0) surface. Because of the quasi-degeneracy of surface energies, Mg(11 ̄2 0) surface should be composed by a combination of all the quasi degenerate phases.
Ključne besede: Density Functional Theory, first-principle calculations, Mg surface, Surface Core-Level Shift, surface relaxation, surface reconstruction
Objavljeno v RUNG: 04.07.2017; Ogledov: 5287; Prenosov: 2091
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