Abstract
The B1 rock-salt-type phase of thorium carbide is studied using Gaussian-type-orbitals and density functional theory using periodic boundary conditions. The functionals used range from pure (LSDA), generalized gradient approximation (PBE), and PBEsol for solids, as well as screened hybrid (HSE) functional. Calculated structural parameters, bulk moduli, density of states, and band structures are presented and compared with previously reported plane-wave studies. Unlike previous studies of actinide oxides, HSE does not open a band gap near the Fermi energy in ThC, thus agreeing with the metallic character predicted by LSDA and PBE.
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