Ungersboeck, E.; Gös, W.; Dhar, S.; Kosina, H.; … - In: Mathematics and Computers in Simulation (MATCOM) 79 (2008) 4, pp. 1071-1077
The band structure of silicon (Si) under arbitrary stress/strain conditions is calculated using the empirical nonlocal … pseudopotential method. The method is discussed with a special focus on the strain induced breaking of crystal symmetry. It is … masses. This displacement, which cannot be determined from macroscopic strain, is extracted from ab initio calculations. The …