Physics – Condensed Matter – Materials Science
Scientific paper
2011-05-13
Physics
Condensed Matter
Materials Science
11 pages, 11 figures, 4 tables
Scientific paper
Surface state localization and hybridization on B, Mg, and Li terminated MgB_2(0001) surfaces are studied within density functional theory (DFT). For the B terminated surface we find a low energy B {\sigma}_1 surface state, a spz surface state, and B {\sigma}_2 and {\sigma}_3 quantum well states, which are 90% localized in the topmost B layer. Our results demonstrate that by charging the B atomic layer, either by changing the surface termination or through electro-chemical doping, the B {\sigma} surface states are shifted down in energy, filled, and delocalize through hybridization as they cross the bulk MgB_2 bulk bands. On the other hand, the spz surface state should be shifted up in energy, emptied, and gain an increasingly metallic s character by adding a Mg, Mg^{+1}, or Li terminating atomic layer. These results clearly show both the robust nature of MgB_2(0001) surface states, and how their localization and energy range may be tuned by surface termination and charging, with implications for the superconducting and plasmonic behaviour of MgB_2.
Despoja V.
Mowbray Duncan J.
Silkin Vyacheslav M.
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