Strong charge and spin fluctuations in La${}_2$O${}_3$Fe${}_2$Se${}_2$

Abstract

The electronic structure and magnetic properties of the strongly correlated material La${}_2$O${}_3$Fe${}_2$Se${}_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational method. The ground-state magnetic structure of this material obtained with DFT+$U$ is consistent with recent experiments, but its band gap is significantly overestimated by DFT+$U$, even with a small Hubbard $U$ value. In contrast, the DFT+G method yields a band gap of 0.1 - 0.2 eV, in excellent agreement with experiment. Detailed analysis shows that the electronic and magnetic properties of of La${}_2$O${}_3$Fe${}_2$Se${}_2$ are strongly affected by charge and spin fluctuations which are missing in the DFT+$U$ method.