The dependence of the InP(001) surface reconstruction on the chemical potentials of its constituents is explored. Based on first-principles pseudopotential plane-wave calculations the surface phase diagram is constructed. 17 structural models are studied for the phosphorus-rich InP(001) surfaces, with (2 x 1), p(2 x 2) and c(2 x 2) translational symmetry. P-top dimer reconstructions are favoured. Under less P-rich preparation conditions a tendency for disorder is predicted. STM images are also calculated in order to contribute to a solution of the structural puzzle. (C) 2000 Elsevier Science B.V. All rights reserved.
Pulci, O., Ludge, K., Schmidt, W., Bechstedt, F. (2000). First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces. SURFACE SCIENCE, 464(2-3), 272-282 [10.1016/S0039-6028(00)00729-9].
First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces
PULCI, OLIVIA;
2000-01-01
Abstract
The dependence of the InP(001) surface reconstruction on the chemical potentials of its constituents is explored. Based on first-principles pseudopotential plane-wave calculations the surface phase diagram is constructed. 17 structural models are studied for the phosphorus-rich InP(001) surfaces, with (2 x 1), p(2 x 2) and c(2 x 2) translational symmetry. P-top dimer reconstructions are favoured. Under less P-rich preparation conditions a tendency for disorder is predicted. STM images are also calculated in order to contribute to a solution of the structural puzzle. (C) 2000 Elsevier Science B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
