Ab initio study on the electronic and magnetic properties of CaFe2As2 within a GGA + negative U approach

TL;DR

This study attempted to analyze the electronic and magnetic properties of CaFe2As2 using a GGA + negative U approach, but was withdrawn due to an optimization error in the supercell c-value.

Contribution

The paper aimed to provide ab initio insights into CaFe2As2's properties with a GGA + negative U method, but was retracted due to an optimization mistake.

Findings

Results are unreliable due to the unoptimized c-value.

The study's conclusions cannot be trusted.

The approach highlights the importance of proper structural optimization.

Abstract

This paper has been withdrawn by the author due to the error in figure 2, we did not optimized c-value of the supercell, so the results can not give the true physics of this material.