Quasiparticle Self-Consistent GW Study of Simple Metals.

Abstract

The method is a standard method to calculate the electronic band structure from first principles. It has been applied to a large variety of semiconductors and insulators but less often to metallic systems, in particular, with respect to a self-consistent employment of the method. In this work, we take a look at all-electron quasiparticle self-consistent (QS) calculations for simple metals (alkali and alkaline earth metals) based on the full-potential linearized augmented-plane-wave approach and compare the results to single-shot (i.e., non-selfconsistent) calculations, density-functional theory (DFT) calculations in the local-density approximation, and experimental measurements. We show that, while DFT overestimates the bandwidth of most of the materials, the quasiparticle renormalization corrects the bandwidths in the right direction, but a full self-consistent calculation is needed to consistently achieve good agreement with photoemission data. The results mainly confirm the common belief that simple metals can be regarded as nearly free electron gases with weak electronic correlation. The finding is particularly important in light of a recent debate in which this seemingly established view has been contested.