Ab initio theory of polar semiconductor surfaces. II. (22) reconstructions and related phase transitions of GaAs(1¯1¯1¯)

E. Kaxiras, Y. Bar-Yam, J. D. Joannopoulos, and K. C. Pandey
Phys. Rev. B 35, 9636 – Published 15 June 1987
PDFExport Citation

Abstract

The (2×2) reconstructions of GaAs(1¯ 1¯ 1¯) are studied with use of a theoretical approach based on the calculation of the total energy in the context of density-functional theory and the pseudopotential approximation. New models are proposed for the As-rich and Ga-rich reconstructions. The relative chemical potential plays a crucial role in determining the lowest-energy configuration. The total-energy versus chemical-potential curves indicate the possibility of phase transitions between different configurations. One such transition concerning the experimentally observed (√19 × √19 ) reconstruction can be explained as an intermediate phase between the proposed low-energy (2×2) reconstructions.

  • Received 20 January 1987

DOI:https://doi.org/10.1103/PhysRevB.35.9636

©1987 American Physical Society

Authors & Affiliations

E. Kaxiras, Y. Bar-Yam, and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

K. C. Pandey

  • IBM Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York 10598

References (Subscription Required)

Click to Expand
Issue

Vol. 35, Iss. 18 — 15 June 1987

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×