NEW STRUCTURAL MODEL FOR THE ALKALI-INDUCED SI(111)-(3X1) RECONSTRUCTION FROM FIRST PRINCIPLES

Authors
ERWIN SC
Citation
Sc. Erwin, NEW STRUCTURAL MODEL FOR THE ALKALI-INDUCED SI(111)-(3X1) RECONSTRUCTION FROM FIRST PRINCIPLES, Physical review letters, 75(10), 1995, pp. 1973-1976
Citations number
22
Categorie Soggetti
Physics
Journal title
Physical review letters → ACNP
ISSN journal
00319007
Volume
75
Issue
10
Year of publication
1995
Pages
1973 - 1976
Database
ISI
SICI code
0031-9007(1995)75:10<1973:NSMFTA>2.0.ZU;2-8
Abstract
A new structural model is proposed for the alkali-induced Si(111)-(3 X 1) reconstruction, based on a natural extension of the Si(111)-(2 X 1 ) pi-bonded chain reconstruction. First-principles total-energy calcul ations for several alkali adsorbates show this model to be stable rela tive to previously proposed models. The calculated electronic dispersi on is in quantitative agreement with photoemission data, and simulated scanning-tunneling microscopy images largely reproduce those of exper iment.