Open Access Publication of the Month – Dr. Christoph Friedrich (IAS-1/PGI-1) et al.
9 November 2022
To encourage us all to broaden our horizons, each month the Central Library selects one open access publication from the JuSER publications portal to be featured in the newsletter of Forschungszentrum Jülich.
In this month’s open access publication, Christoph Friedrich, Stefan Blügel (both IAS-1/PGI-1), and Dmitrii Nabok (JSC) write about the electronic structure of crystalline alkali and alkaline earth metals, also known as “simple metals”.
In these metals, conduction electrons can move practically unimpeded between ion cores. This produces an almost interaction-free electron gas, which can be qualitatively described using the Sommerfeld theory developed in 1933. In quantitative terms, extensive progress has been made since then from an experimental, theoretical, and numerical point of view. In this study, the authors go beyond the contemporary standard theory, which is known as density functional theory (DFT), and use QSGW, a computer-assisted method from many-body perturbation theory that describes the electrons’ complex correlated movements very well. For example, the calculated bandwidth of the electron spectrum (3.10 eV for lithium) is in very good agreement with the experimental value (3.00 eV). The authors conclude that electrons in simple metals behave as electron gases with weak electronic correlation – a concept that was recently called into doubt in a Nature article.
The open access publication entitled “Quasiparticle Self-Consistent GW Study of Simple Metals” was published in the journal Nanomaterials.
The open access publication entitled “Quasiparticle Self-Consistent GW Study of Simple Metals” was published in the journal Nanomaterials.
JuSER publications database – Quasiparticle Self-Consistent GW Study of Simple Metals
Internet – Institute for Advanced Simulation – Jülich Supercomputing Centre (JSC)