Publications by Year: 1986

Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. (2 x 2) reconstructions of the 111 polar surfaces of GaAs. Phys. Rev. B. 1986;33 :4406.
Kaxiras E, Pandey KC, Bar-Yam Y, Joannopoulos JD. Role of chemical potentials in surface reconstruction: A new model and phase transition on GaAs(111) 2 x 2. Phys. Rev. Lett. 1986;56 :2819.
Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. Variable stoichiometry surface reconstructions: New models for GaAs (111)(2×2) and (√19×√19). Physical Review Letters. 1986;57 :106–109.Abstract

The $(\bar1\bar1\bar1)$ surface of GaAs exhibits three stable reconstructions. Two are $(2\times 2)$, As stabilized and Ga stabilized respectively, and the third is $(\sqrt19\times\sqrt19)$. Transitions between these structures are obtained by variation of the experimental conditions. We propose new models for all of the above reconstructions, based on ab initio total-energy calculations and experimental information regarding surface composition.