Recent advances in density-functional theory calculations of defect electronic properties in semiconductors and insulators were discussed. In particular, two issues were addressed: the band-gap underestimation of standard density-functional methods with its harmful consequences for the positioning of defect-related levels in the band-gap region, and the slow convergence of calculated defect properties when the periodic super-cell approach was used. Systematic remedies for both of these deficiencies were now available, and were being implemented in the context of popular density-functional theory codes. This should help in improving the parameter-free accuracy and thus the predictive power of the methods to enable unambiguous explanation of defect-related experimental observations. These include not only the various fingerprint spectroscopies for defects but also their thermochemistry and dynamics, i.e. the temperature-dependent concentration and diffusivities of defects under various doping conditions and in different stoichiometries.

Issues in First-Principles Calculations for Defects in Semiconductors and Oxides. R.M.Nieminen: Modelling and Simulation in Materials Science and Engineering, 2009, 17[8], 084001