The Open University ’ s repository of research publications and other research outputs Phase stability and the arsenic vacancy defect in

The Open University's repository of research publications and other research outputs Phase stability and the arsenic vacancy defect in In x Ga 1-x As Journal Article Copyright and Moral Rights for the articles on this site are retained by the individual authors and/or other copyright owners. For more information on Open Research Online's data policy on reuse of materials please consult the policies page. The introduction of defects, such as vacancies, into In x Ga 1−x As can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of In x Ga 1−x As and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of In x Ga 1−x As differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.