R.J. Nicholls D. Nguyen-Manh D.J.H. Cockayne S. Lazar
The unoccupied density of states is simulated for two different experimentally determined C 60 crystal structures. Several theoretical crystal structures are constructed to allow the effects of bond length and relative molecular orientation to be studied. It is found that both have an effect on the unoccupied states, and that the larger effect is c…
PublishedChristian Lang Se Ahn Song Duc Nguyen Manh David J. H. Cockayne
The structural changes during the phase change between the amorphous and crystalline phase in Ge 2 Sb 2 Te 5 have been the subject of intense study due to the importance of Ge 2 Sb 2 Te 5 in phase change memory devices. In our study, the energetics of the transition between the crystalline and the amorphous phase of Ge 2 Sb 2 Te 5 is explored using…
PublishedC. Lang D. J. H. Cockayne D. Nguyen-Manh
Atomistic simulations combining a Monte Carlo algorithm and molecular static relaxations were carried out to predict the alloying profile in pyramid and dome shaped Ge(Si)/Si(001) islands. The results show that the composition profile is dominated by the surface segregation of Ge and segregation of Si to the substrate island interface. Within the i…
Published