Atomic geometry and bonding on the GaAs(001)-beta2(2x4) surface from ab initio pseudopotential calculations

Published in Phys. Rev. B 53 12589 (1996)

G.P.Srivastava and S.J.Jenkins

Semiconductor Physics Group, Department of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom

We present the first detailed results of ab initio pseudopotential calculations for equilibrium atomic geometry and chemical bonding on the arsenic terminated GaAs(001)-beta2(2x4) surface. Of particular note is our finding that there are two distinct Ga-As bond lengths between the first and second layers. This feature is due to the presence of both three- and four-fold co-ordinated Ga atoms in the second layer. Our results add significantly to the information available from recent first-principles calculations, and from STM, RHEED and LEED analyses.

Stephen Jenkins
Last modified: Fri Dec 6 14:20:20 GMT 1996