arXiv subjects

Silke Biermann

Publications and source records attributed to Silke Biermann.

75 records · Page 5Linked to original sources

arXiv2004

Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS$_3$

The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a strong charge redistribution, which lowers the occupancy of the broader \a1g band in favor of the narrower $E_g$ bands. This resolves several discrepancies between band theory and the experimental findings, such as the observed value of the charge-density wave ordering vector associated with the MIT, and the presence of local moments in the metallic phase.

cond-mat.str-el↗

arXiv2004

A First Principles Scheme for Calculating the Electronic Structure of Strongly Correlated Materials: GW+DMFT

We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to describe Coulomb interactions and screening effects without adjustable parameters, thus avoiding the conceptual problems inherent to LDA+DMFT techniques.

cond-mat.str-el↗

arXiv2004

Electronic Structure of Strongly Correlated Materials: towards a First Principles Scheme

We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong interaction effects. It allows for a parameter-free description of Coulomb interactions and screening, and thus avoids the conceptual problems inherent to conventional ``LDA+DMFT'', such as Hubbard interaction {\it parameters} and double counting terms. We describe the application of a simplified version of the approach to the electronic structure of nickel yielding encouraging results. Finally, open questions and further perspectives for the development of the scheme are discussed.

cond-mat.str-el↗