The role of vacancies in the band structure of Cd3As2

Abstract Using the pseudopotential method we have studied the effect of the vacant Cd-atom sites on the band structure of Cd 3 As 2 . The previous calculations of Lin-Chung were based on a hypothetical flourite structure and did not take account of the distribution of vacancies nor of spin-orbit coupling We have first extended Lin-Chung's model to include spin-orbit coupling and then used the results as a starting point in calculations in which the vacancy potentials are treated by the method of perturbations. The change involved in the behaviour of the electronic bands in passing from the hypothetical fluorite structure to the real structure has been discussed.