The influence of carbon non-stoichiometry on the electronic properties of thorium monocarbide ThC

Insight into the physical properties of two niobium based compounds, Nb3Be and Nb3Be2, via a first principles calculation

“…For tetragonal phase the Cauchy pressures (C 13 -C 44 ) and (C 12 -C 66 ) as well as for cubic phase the Cauchy pressure (C 12 -C 44 ) are evaluated and listed in Table 3. Obviously the positive value of Cauchy pressure for both the compounds demonstrates the ductile manner [35] consistent with above prediction.…”

First-principles study of point defects in thorium carbide

“…A similar behavior is observed in UC whose structure is also of the NaCl-type, where the formation energy of an uranium vacancy is larger than the one corresponding to a carbon one [3,4]. Shein and Ivanovskii [11] reported formation energies of carbon vacancies for non-stoichiometric ThC, obtaining 0.32 eV for ThC 0:75 and 0.49 eV for ThC 0:50 . These data are consistent with our results for an isolated C vacancy in the stoichiometric compound.…”

“…Vacancies' formation and migration energies have been experimentally obtained by means of resistivity measurements [9,8,10] in the case of UC. For thorium compounds, Shein and Ivanovskii [11] calculated vacancies' formation energies in the case of carbon non-stoichiometric ThC, but there are, to our best knowledge, no other results available, neither theoretical nor experimental.…”

Defect stability in thorium monocarbide: An ab initio study

“…[16] Theoretically, a few first-principle studies have been performed to understand the structural, electronic, elastic, and thermodynamic properties of ThC. [22][23][24][25][26][27][28][29] Shein et al calculated the electronic, structural, and mechanical properties of ThC from the first-principles study. [22][23][24][25] Das et al studied the electronic structure and elastic properties of transition metal series (Sc, Ti, V, Zr, and Hf) and actinides (Th, U) carbide based on the tight-binding linear muffin-tin orbitals method, and they found that the f states have features rather different from transition metal carbides.…”

“…[22][23][24][25][26][27][28][29] Shein et al calculated the electronic, structural, and mechanical properties of ThC from the first-principles study. [22][23][24][25] Das et al studied the electronic structure and elastic properties of transition metal series (Sc, Ti, V, Zr, and Hf) and actinides (Th, U) carbide based on the tight-binding linear muffin-tin orbitals method, and they found that the f states have features rather different from transition metal carbides. [26] Lim et al studied the electronic properties of ThC by using Gaussiantype orbitals and density functional theory, and they found that Heyd-Scuseria-Ernzerhof (HSE) hybrid functional does not open a band gap near the Fermi energy in ThC.…”