First-principle study of B1-like thorium carbide, nitride and oxide

The electronic properties of cubic (B1-type) thorium carbide (ThC), nitride (ThN) and meta-stable monoxide (ThO) were calculated systematically using the full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW–GGA). The structural parameters, bulk modulii, electronic bands, densities of states (DOS), charge distributions were obtained and compared with available experimental data and other calculations. The theoretical spectra of non-metal K-edge X-ray emission (XES) and absorption (XAS) of these materials are presented and discussed.