Details

Autor(en) / Beteiligte

• Jin, Guangxi
• Wang, Yilin
• Dai, Xi
• Ren, Xinguo
• He, Lixin

Titel

Strong charge and spin fluctuations in La sub(2) O sub(3) Fe sub(2) Se sub(2)

Ist Teil von

• Physical review. B, 2016-08, Vol.94 (7)

Erscheinungsjahr

2016

Link zum Volltext

Quelle

American Physical Society Journals

Beschreibungen/Notizen

• The electronic structure and magnetic properties of the strongly correlated material La sub(2) O sub(3) Fe sub(2) Se sub(2) are studied by using both the density-functional 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 with an appropriate U parameter, 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 La sub(2) O sub(3) Fe sub(2) Se sub(2) are strongly affected by charge and spin fluctuations which are missing in the DFT+U method.