Study of electronic structure and elastic properties of transition metal and actinide carbides

Theoretical study of interface structure and energetics in semicoherentFe(001)/MX(001)systems (Fors1, Wahnström2 2010Phys. Rev. B

“…The values and trends are also consistent with previous theoretical investigations. 49,63,64 For the cohesive energies a qualitative agreement with experimental values is obtained, although the relative deviations are larger than for the lattice constants. However, it should be noted that the MX phases in general are substoichiometric with respect to X, which is known to have a sizable effect on the bonds in the material 65 and hence, a direct comparison with experimental data should be done with a little caution.…”

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

“…In our opinion this may be an effect of the sub-stoichiometry of the ThC samples as mentioned above. Note, that the simplified ASA-LMTO calculations of B 0 (about 43 GPa [12]) underestimate the ThC bulk modulus value more than twice.…”

“…Molecular dynamics simulations were performed to evaluate some thermo-physical properties for ThN [10]; the equation of state and bulk modulus for ThN are treated in the framework of an ionic model [11]. The tight-binding LMTO method was employed recently, in order to evaluate the densities of states (DOS) and charge distribution patterns of Ti, V, Zr, Hf compared with U and Th monocarbides [12]. Concerning the thorium oxides, only stable fluorite-like ThO 2 was investigated.…”

First-principles study of structural, elastic and electronic properties of thorium dicarbide (ThC2) polymorphs

“…Today, a set of the theoretical studies have been performed to understand the electronic structure and the origin of properties of thorium monocarbide ThC [3,[7][8][9][10][11][12][13]. As distinct from the cubic Th monocarbide, the data on the fundamental electronic properties for ThC 2 polymorphs are very limited.…”