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(105) 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(105) 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.