Accurate first principles calculations reveal that a huge inward relaxation turns the originally stepped Ge(105) surface into a flat one, with surface energy equal to the Ge(001)p(2×2) at the bulk lattice parameter. Under in-plane compression (up to 4%) the surface energy of the (105) gets sizably lower than the (001), because of a combination of the elastic contribution provided by stretched dimers at the rebonded steps and the dangling-bond energy lowering generated by enhanced tilting of these dimers. © 2004 Elsevier B.V. All rights reserved.
Migas, D., Cereda, S., Montalenti, F., Miglio, L. (2004). Electronic and elastic contributions in the enhanced stability of Ge(1 0 5) under compressive strain. SURFACE SCIENCE, 556(2-3), 121-128 [10.1016/j.susc.2004.03.023].
Electronic and elastic contributions in the enhanced stability of Ge(1 0 5) under compressive strain
MONTALENTI, FRANCESCO CIMBRO MATTIA;MIGLIO, LEONIDA
2004
Abstract
Accurate first principles calculations reveal that a huge inward relaxation turns the originally stepped Ge(105) surface into a flat one, with surface energy equal to the Ge(001)p(2×2) at the bulk lattice parameter. Under in-plane compression (up to 4%) the surface energy of the (105) gets sizably lower than the (001), because of a combination of the elastic contribution provided by stretched dimers at the rebonded steps and the dangling-bond energy lowering generated by enhanced tilting of these dimers. © 2004 Elsevier B.V. All rights reserved.
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