Density functional theory with hybrid functionals applied to defects in GaAs surfaces: Effect of doping
We have analyzed the influence of a Ga vacancy on electronic properties of GaAs(110) by scanning tunneling microscopy (STM), ab initio electronic structure simulations based on density functional theory with Perdew-Becke-Ernzerhof and Heyd-Scuseria-Ernzerhof functionals and STM simulations. We find that the HSE03 functional improves the description of the band gap of the semiconductor surface in l