Computational approaches to point defect simulations for semiconductor solid solution alloys

Despite their technological importance, studying the properties of alloys with first principles methods remains challenging. In cases AlxGa1-xN and BaxSrx-1TiO3 (BST), whose most important are governed by point defects, explicit simulation can be a computationally demanding task due to random occupation Al Ga on cation sites in AlGaN Ba Sr A-sites BST. this work, interpolation between end member compounds is used as approximation defect concentrations intermediate alloy compositions lieu simulation. AlGaN, efficacy Si Ge dopants for n-type Al-rich explored considering self-compensating defects such multi-donor vacancy complexes DX configurations. BST, variation high temperature chemistry Mg Fe examined. The approach presented here expected generally appropriate semiconductors dielectrics where solid solution members.