Electronic Structure of Vanadium Carbide

Band structure of transition metal compounds

“…Of the calculations listed in table 1 for vanadium carbide, Neckel and co-workers [25][26][27][28][29][30] and Zbasnik and Toth [31] have obtained very similar results in their SC-APW calculations as far as bandwidths and gaps are concerned. The ordering of the one-electron energies do, however, differ in several symmetry points, as can be seen from table 3, which also shows the ordering obtained by Zbasnik Definitions /~1-/L is a shorthand notation for E/~I-E/~ ~ L 1 -F 1 width of the 2s band.…”

“…2). Essentially the same results--although with fewer details--are to be found in Zbasnik and Toth [31 ]. Partial DOSs are also given in [30].…”

“…In some cases the information given in [31] is not sufficient to identify the state in question. At several symmetry points, particularly W and L, the ordering of the bands differs considerably in the two references, and one might therefore question the value of a comparison of this type.…”

“…Zbasnik and Toth [31 ] give a Fermi energy of 0.812 Ry. The value of their density of states at the Fermi energy has to be estimated from a figure, which gives about 10 states per spin, Ry and unit cell.…”

“…Figures from both [30] and [31] are compared in this section, but this is hampered somewhat by the fact that the 3s and 3p electrons of the metal are treated differently in the two calculations. Zbasnik and Toth treat this shell (eight electrons) as part of the core, whereas Neckel etal.…”