Materials Science Forum, Vol.389-3, 553-556, 2002
Ab initio calculations of B diffusion in SiC
By means of ab initio electronic structure calculations the different configurations of a B impurity in Cubic silicon cat-bide (3C-SiC) have been analysed. Furthermore, a constrained minimisation approach has been employed to evaluate the diffusion barrier and a minimum energy diffusion path has been obtained. Evidence of the kick-out mechanism is discussed.