Work

GaAs equilibrium crystal shape from first principles

Year: 1996

Type: article

Abstract: Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The equilibrium crystal shape has been derived from the surface energies for the (110), (100), (111), and (1\ifmmode\bar\else\textasciimacron\fi{} 1\ifmmode\bar\else\textasciimacron\fi{} 1\ifmmode\bar\else\textasciimacron\fi{}) orientations. Under As-rich conditions all four considered surface orientations exist in thermodynamic equilibrium, in agreement with experimental observations. Moreover, our calculations allow us to decide on previous contradictory theoretical values for the surface energies of the (111) and (1\ifmmode\bar\else\textasciimacron\fi{} 1\ifmmode\bar\else\textasciimacron\fi{} 1\ifmmode\bar\else\textasciimacron\fi{}) facets. \textcopyright{} 1996 The American Physical Society.

Source: Physical review. B, Condensed matter

DOI: 10.1103/physrevb.54.8844

Authors: N. Moll, A. Kley, E. Pehlke, M. Scheffler

Institutions: Max Planck Society, Fritz Haber Institute of the Max Planck Society

Language: English

Topic: Solidification and crystal growth phenomena

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: Deutsche Forschungsgemeinschaft

Award: G2472895497