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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
