to my understanding, a first principle calculation, is the attempt to calculate properties of matter by solving the fundamental equations (e.g. Schroedinger Eq.) without introduction of empirical correction parameters. Special examples from semiconductor physics are:
study of structure of impurity centers in semiconductors
diffusion of impurities in semiconductor matrix.
but there are of course many more uses, e.g. in atomic physics, chemistry.
if you are e.g. interested in the calculation of electronic properties on materials then http://arxiv.org/pdf/physics/9806013 might be of some interest. The references therein would guide you further.
A good source for introductory papers is the American Journal of Physics (http://scitation.aip.org/ajp/ [Broken], maybe your library has a subscription