title: Formation energies of antiphase boundaries in GaAs and GaP: an ab Initio study.
abstract: Electronic and structural properties of antiphase boundaries in group III-V semiconductor compounds have been receiving increased attention due to the potential to integration of optically-active III-V heterostructures on silicon or germanium substrates. The formation energies of {110}, {111}, {112}, and {113} antiphase boundaries in GaAs and GaP were studied theoretically using a full-potential linearized augmented plane-wave density-functional approach. Results of the study reveal that the stoichiometric {110} boundaries are the most energetically favorable in both compounds. The specific formation energy gamma of the remaining antiphase boundaries increases in the order of gamma({113}) approximately gamma({112}) < gamma({111}), which suggests {113} and {112} as possible planes for faceting and annihilation of antiphase boundaries in GaAs and GaP.
authors.affiliation: Thunder Bay Regional Research Institute, Thunder Bay, 290 Munro St, P7A 7T1, Canada.
authors.forename: Oleg
authors.initials: O
authors.lastname: Rubel
authors.affiliation: Department of Physics and Material Sciences Center, Philipps-University Marburg, Marburg 35032, Germany.
authors.forename: Sergei D
authors.initials: SD
authors.lastname: Baranovskii
mesh_terms: D005857:Germanium / Q000737:chemistry; D012666:Semiconductors; D012825:Silicon / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D005857:Germanium; D012825:Silicon