First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces

Authors
Pulci, O Ludge, K Schmidt, WG Bechstedt, F
Citation
O. Pulci et al., First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces, SURF SCI, 464(2-3), 2000, pp. 272-282
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
464
Issue
2-3
Year of publication
2000
Pages
272 - 282
Database
ISI
SICI code
0039-6028(20001001)464:2-3<272:FSO(X1>2.0.ZU;2-K
Abstract
The dependence of the InP(001) surface reconstruction on the chemical poten tials of its constituents is explored. Based on first-principles pseudopote ntial plane-wave calculations the surface phase diagram is constructed. 17 structural models are studied for the phosphorus-rich InP(001) surfaces, wi th (2 x 1), p(2 x 2) and c(2 x 2) translational symmetry. P-top dimer recon structions are favoured. Under less P-rich preparation conditions a tendenc y for disorder is predicted. STM images are also calculated in order to con tribute to a solution of the structural puzzle. (C) 2000 Elsevier Science B .V. All rights reserved.