Self-consistent local GW method: Application to $3d$ and $4d$ metals

The spectral densities for $3d$ and $4d$ transition metals are calculated using the simplified version of the self-consistent GW method employing the local (one-site) approximation and the self-consistent quasiparticle basis set. The results are compared with those given by the traditional local density approximation (LDA) and also with experimental x-ray photoemission and inverse photoemission spectra. While no systematic improvements over LDA are observed, this fully self-consistent many-body technique generates quite reasonable results and can serve as a practical prototype for further development of the many-body electronic structure theory.

Figure 1

(Color online) Spectral densities obtained in GW-OSA (solid red lines), LDA densities of states (dashed black lines), and experimental XPS and BIS spectra (dotted blue lines shifted up) for nonmagnetic $3d$ metals. Elements for which the crystal structure was not experimental are marked by a star in the upper left corner. In all graphs the $x$ axis shows energy referenced from $E_F$ in eV, and the $y$ axis denotes the spectral density in ${\mathrm{eV}}^{-1}$ for the calculated curves.

Figure 2

(Color online) Same as in Fig. 1 but for magnetic $3d$ elements. The data for majority-spin and minority-spin electrons are plotted as positive and negative values, respectively.

Figure 3

(Color online) Same as in Fig. 1 but for $4d$ metals.