Abstract
A first-principles local stress analysis has been applied in order to reveal stress distribution in the vicinity of semiconductor hetero-interfaces of GaAs/XAs (X = Al, As). The weighted Bader integration scheme based on the Yu-Trinkle algorithm is found to be so effective that stress density is accurately integrated to the local stress over the Bader atomic volume. Applying the developed local stress calculation to semiconductor interfaces, we found that interface stress is localized, in the range of a single atom, in the vicinity of the interface. We also found that the nanoscopic stress state reflects the electronic bonding of atoms in the vicinity of the interfaces.
