@article{jiang_turnbull_lu_boguslawski_bernholc_2012, title={Theory of nitrogen doping of carbon nanoribbons: Edge effects}, volume={136}, number={1}, journal={Journal of Chemical Physics}, author={Jiang, J. and Turnbull, J. and Lu, W. C. and Boguslawski, P. and Bernholc, J.}, year={2012} }
 @article{edmonds_boguslawski_wang_campion_novikov_farley_gallagher_foxon_sawicki_dietl_et al._2005, title={Comment on "Mn interstitial diffusion in (Ga,Mn)As'' - Reply}, volume={94}, number={13}, journal={Physical Review Letters}, author={Edmonds, K. W. and Boguslawski, P. and Wang, K. Y. and Campion, R. P. and Novikov, S. V. and Farley, N. R. S. and Gallagher, B. L. and Foxon, C. T. and Sawicki, M. and Dietl, T. and et al.}, year={2005} }
 @article{edmonds_bogusławski_wang_campion_novikov_farley_gallagher_foxon_sawicki_dietl_et al._2004, title={Mn Interstitial Diffusion in(Ga,Mn)As}, volume={92}, ISSN={0031-9007 1079-7114}, url={http://dx.doi.org/10.1103/PhysRevLett.92.037201}, DOI={10.1103/physrevlett.92.037201}, abstractNote={We present a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga,Mn)As which explains the remarkably large changes observed on low-temperature annealing. Careful control of the annealing conditions allows us to obtain samples with ferromagnetic transition temperatures up to 159 K. Ab initio calculations, in situ Auger spectroscopy, and resistivity measurements during annealing show that the observed changes are due to out diffusion of Mn interstitials towards the surface, governed by an energy barrier of 0.7-0.8 eV. Electric fields induced by Mn acceptors have a significant effect on the diffusion.}, number={3}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Edmonds, K. W. and Bogusławski, P. and Wang, K. Y. and Campion, R. P. and Novikov, S. N. and Farley, N. R. S. and Gallagher, B. L. and Foxon, C. T. and Sawicki, M. and Dietl, T. and et al.}, year={2004}, month={Jan} }
 @article{boguslawski_bernholc_2002, title={Surface segregation of Ge at SiGe(001) by concerted exchange pathways}, volume={88}, ISSN={["0031-9007"]}, DOI={10.1103/physrevlett.88.166101}, abstractNote={The segregation of Ge during growth on SiGe(001) surfaces was investigated by ab initio calculations. Four processes involving adatoms rather than ad-dimers were considered. The two most efficient channels proceed by the concerted exchange mechanism and involve a swap between an incorporated Ge and a Si adatom, or between Si and Ge in the first and the second surface layers, respectively. The calculated activation energies of approximately 1.5 eV explain well the high-temperature experimental data. Segregation mechanisms involving step edges are much less efficient.}, number={16}, journal={PHYSICAL REVIEW LETTERS}, author={Boguslawski, P and Bernholc, J}, year={2002}, month={Apr} }
 @article{boguslawski_rapcewicz_bernholc_2000, title={Surface segregation and interface stability of AlN/GaN, GaN/InN, and AlN/InN {0001} epitaxial systems}, volume={61}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.61.10820}, abstractNote={segregation energies are similar and an order of magnitude larger than in the arsenides or Si/Ge systems. The largest segregation energy of about 3.6 eV is found for the AlN/InN surface. In contrast, segregation effects for the N-adatom 232 reconstruction on the ~0001! surfaces are strongly suppressed. At AlN/GaN and GaN/InN interfaces the segregation effects are very weak and should not affect their morphology. Our results suggest the choice of optimal conditions of growth that lead to sharp interfaces and longer lifetimes of carriers in III-nitride heterosystems.}, number={16}, journal={PHYSICAL REVIEW B}, author={Boguslawski, P and Rapcewicz, K and Bernholc, JJ}, year={2000}, month={Apr}, pages={10820–10826} }
 @article{boguslawski_bernholc_1999, title={Segregation effects at vacancies in AlxGa1-xN and SixGe1-x alloys}, volume={59}, ISSN={["1550-235X"]}, DOI={10.1103/physrevb.59.1567}, abstractNote={It is shown by quantum molecular-dynamics calculations that the formation energies of vacancies in semiconductor alloys strongly depend on the chemical identities of their nearest-neighbor atoms. For example, in ${\mathrm{Al}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}\mathrm{N}$ alloys the Ga-terminated vacancy is lower in energy than the Al-terminated one by 2.8 eV, while the corresponding difference in ${\mathrm{Si}}_{x}{\mathrm{Ge}}_{1\ensuremath{-}x}$ is 1 eV. This leads to unexpectedly strong preferences for vacancy termination in semiconductor alloys. The results also predict that local segregation will occur at grain boundaries and dislocations.}, number={3}, journal={PHYSICAL REVIEW B}, author={Boguslawski, P and Bernholc, J}, year={1999}, month={Jan}, pages={1567–1570} }
 @article{boguslawski_briggs_bernholc_1995, title={NATIVE DEFECTS IN GALLIUM NITRIDE}, volume={51}, ISSN={["2469-9969"]}, DOI={10.1103/physrevb.51.17255}, abstractNote={The results of an extensive theoretical study of native defects in hexagonal GaN are presented. We have considered cation and anion vacancies, antisites, and interstitials. The computations were carried out using ab initio molecular dynamics in supercells containing 72 atoms. N vacancy introduces a shallow donor level, and may be responsible for the n-type character of as-grown GaN. Due to the wide gap of nitrides, self-compensation effects strongly reduce both n-type and p-type doping efficiencies due to the formation of gallium vacancy and interstitial Ga, respectively.}, number={23}, journal={PHYSICAL REVIEW B}, author={BOGUSLAWSKI, P and BRIGGS, EL and BERNHOLC, J}, year={1995}, month={Jun}, pages={17255–17258} }