Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies

Collection contains relaxed positions of atomic structures used in calculation in Siesta program for systems of GaN (0001) surface covered with NH2, NH3 admolecules and calculated changes in vibrational free energies for these systems. Positions ars in zmatrix format suitable for Siesta input. For more information of zmatrix format look to Siesta manual. Coordinates are for systems with mixed NH2 + NH3 coverage starting from 0 NH3 to 5 NH3 on 4x4 surface which means there are 16 sites on a surface where adatoms can be placed. Folders with the name starting with In cotain additional indium atom adsorbed on top of the surface.In the name of files with thermodynamic data the number specifies the number of NH3 admolecules attached to the surface. They are with just coverage of NH3 + NH2 or mentioned coverage with indium atom attached. In columns there are:temperature in Kvibrational entropy S in eV/Kvibrational molar specific heat C in eV/(u*K)vibrational internal energy U in eVvibrational free energy F in eVzero point energy ZPE in eV