Self-consistent energy bands in aluminum: An improved calculation

Extracting a More Realistic Pseudopotential for Aluminum, Lead, Niobium and Tantalum from Superconductor Electron Tunnelling Spectroscopy Data

“…Our δV (q) does have this long wavelength limit but, contrary to the previous guess, is not monotonically increasing from q = 0 and eventually becomes positive when q is close to 2k F , k F being the Fermi wavenumber. When we revert to real space, δV (r) appears to be a sum of a number of Gaussian-like curves, which justifies the previous practice in electron energy band calculation, apparently based on experience and intuition [12,13]. However, appearance can be deceiving, for although the Gaussian curves can be a good starting point for band calculations, it is almost impossible to recover from them the desired (more realistic) δV (q) with the detail on which α 2 F (ν) sensitively depends [14].…”

“…In 1952 Parmenter studied electron energy bands in lithium, atomic potential modelled by a sum of four Gaussian curves [12]. It has become a routine exercise in band calculation to employ the so-called Gaussian orbital in a variational formulation [13], which too is a sum of Gaussian curves (can be seen as the product of a Gaus-sian potential and the usual electron orbital). Now we see from the lower part of FIGs.…”

Electronic Structure of Aluminum Surfaces. Results from Empirical Tight‐Binding Scattering Theory

“…In Table 2 we give our results for occupied states at a few high-symmetry points and compare them with experimental data as well as with energies obtained by the self-consistent calculation of Singhal and Callaway [7]. In the last column of Table 2, we have also listed the orbital character of the states at these points.…”

“…The orbital character ( E ) of the states is indicated as well experiment [6] this work self-consisten t calc. [7] -10. Fig.…”

“…Table 2 [6] are indicated by diamonds. In the right-hand panel we also show the calculated density of states T a b l e 2 Comparison of measured energy values [6] and self-consistently calculated energies [7] of occupied bands with our calculated values at some high-symmetry points in the bulk Briilouin zone (in eV, relative to EF). The orbital character ( E ) of the states is indicated as well experiment [6] this work self-consisten t calc.…”