This brief survey exemplifies the kind of calculations that can be performed on common insulating materi­als (as opposed to correlated ones such as UO2) in a nuclear context. Specificities of insulating materials when compared with metallic systems will clearly appear, especially for what concerns the possible charge states of the defects and the difficulties stan­dard DFT calculations have in satisfactorily reprodu­cing the quantities that govern them.

SiC exists in many different structures. Nuclear applications are interested with the so-called p struc­ture (3C-SiC), a zinc blende crystal cubic form. We shall therefore focus on this structure, although many additional calculations have been performed on other structures of the hexagonal type, which are more of interest for microelectronics applications.

Silicon carbide is a band insulator whose bulk structural properties are well reproduced by usual DFT calculations. The electronic structure of the bulk material is also well reproduced except for the usual underestimation of the band gap by DFT calcu­lations. Indeed, the measured gap is 2.39 eV,97 whereas standard DFT-LDA calculations give 1.30 eV.97