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Ab initio calculations were applied to large size slabs simulations fordetermination of the properties of the principal structures of thestoichiometric GaN(0001) surface. The results are different from publishedpreviously: stoichiometric GaN(0001) surface structure is characterized bymixed structure in which 3/8 top layer Ga atoms remain in standard positionwith $sp^3$ hybridized bonding while the remaining 5/8 top layer Ga atoms islocated in plane of N atoms with $sp^2$ hybridized bonding. This involvescharge transfer to the previous one, entailing energy optimization, thereforeGa-s and Ga-p energy difference is driving force for the transition. In largesize surfaces Ga atoms create (4 x 4) reconstruction which is additionallystabilized by strain optimization. Heavy doping in the bulk changes $sp^3$ to$sp^2$ ratio thus confirming the charge transfer mechanism of thereconstruction. The charge transfer energy optimization is universal for allsurfaces terminated by $sp^3$ bonded atoms.

Surface charge induced $sp^3$-$sp^2$ transformation: new energy  optimization universal mechanism of (4x4) reconstruction of stoichiometric  GaN(0001) surface