Magnetic susceptibility of semiconductors by an all-electron first-principles approach

Abstract

The magnetic susceptibility $(\ensuremath{\chi})$ of the semiconductors (diamond, Si, GaAs, and GaP) and of the inert-gas solids (Ne, Ar, and Kr) are evaluated within density-functional theory in the local-density approximation, using a mixed-basis all-electron approach. In Si, GaAs, GaP, Ar, and Kr, the contribution of core electrons to $\ensuremath{\chi}$ is comparable to that of valence electrons. However, our results show that the contribution associated with the core states is independent of the chemical environment and can be computed from the isolated atoms. Moreover, our results indicate that the use of a ``scissor operator'' does not improve the agreement of the theoretical $\ensuremath{\chi}$ with experiments.