MSMicrosymposia experimental data to perform a three-dimensional bond density refinement of the Si(111)-7x7 surface. These two experimental techniques are quite complimentary as electron diffraction is rather more sensitive to the core-screening effects of bonding, while only the x-ray dataset is three dimensional (and is a direct transform of the local charge density). By utilizing a combinatorial ab initio Density Functional Theory (DFT) approach, we have developed a parameterized model for fitting valence charge density in silicon to experimental diffraction data which enhances performance, but adds no additional adjustable parameters. When bonding effects are properly accounted for, the improvement to the refinement of the overall structure is significant to >99% confidence (using a degree-of-freedom reduced Chi figure of merit), and site-specific perturbations due to adatom bonding at the surface are also possible. The experimental results will be compared to a full-potential, allelectron DFT structural relaxation of the Si (111) Recent theoretical and experimental results on the diffraction of x-rays near absorption edges of atoms (resonant diffraction) will be presented together with application to electronic and phonon properties of crystals (a review of earlier results can be found in [1]). In comparison with EXAFS, the resonant diffraction is more sensitive to the symmetry of atomic environment and to distortions of the electronic states of atoms in crystals. For example, the resonant forbidden reflections can be caused by opposite chirality of atomic positions in centrosymmetric crystals (observed in Fe2O3 and Cr2O3), or by phonon displacements of atoms (studied in detail for Ge and ZnO), or by the quantum jumps of hydrogen atoms in KH2PO4-type crystals. Symmetry consideration is accompanied by results of the muffin-tin and ab initio simulations. Experimental studies have been done in collaboration with synchrotron groups from Tsukuba, Grenoble, Hamburg, Daresbury, Oxfordshire, and Moscow. This work was supported by the Russian Foundation for Basic Research (project 07-02-00324).[1] V. E. Dmitrienko, K. Ishida, A. Kirfel, E. N. Ovchinnikova, Polarization anisotropy of X-ray atomic factors and 'forbidden' resonant reflections, Acta Crystallographica A61 (2005) The conditions for the reliable simulation of semiconductor surface structure and processes are formulated for GaN growth by Hydrogen Vapor Phase Epitaxy. The chemical state of the system is formulated within kinetic and thermodynamic picture. The GaN(0001) surface in ammonia-rich (N-rich and H-rich) environment is analyzed. The equilibrium state of GaN (0001) surface is considered using both formulations. Using ab-initio quantum mechanical density functional theory (QM DFT) SIESTA and VASP codes, it is proved that the thermodynamic approach, suggesting the mixed NH3-NH2 coverage is in accordance with the dynamic results, which show that ammonia is adsorbed molecularly on the surface. The resulting NH3 coverage is dynamically unstable with respe...