Spectrum of extended systems from Reduced Density Matrix Functional Theory
Add this Pith Number to your LaTeX paper
What is a Pith Number?\usepackage{pith}
\pithnumber{4Q4KVOIJ}
Prints a linked pith:4Q4KVOIJ badge after your title and writes the identifier into PDF metadata. Compiles on arXiv with no extra files. Learn more
read the original abstract
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating state is found in the absence of magnetic order and, in addition, (ii) the interplay between the change transfer and Mott-Hubbard correlation is correctly described. In this respect we find that while NiO has a strong charge transfer character to the electronic gap, with substantial hybridization between $t_{2g}$ and oxygen-$p$ states in the lower Hubbard band, for MnO this is almost entirely absent. As a validation of our method we also calculate the spectra for a variety of weakly correlated materials, finding good agreement with experiment and other techniques.
This paper has not been read by Pith yet.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.