Strong charge and spin fluctuations in La2O3Fe2Se2

Article

关键词: WANNIER FUNCTIONS;    DYNAMICS;   

DOI  :  10.1103/PhysRevB.94.075150

来源: SCIE

【 摘 要 】

The electronic structure and magnetic properties of the strongly correlated material La2O3Fe2Se2 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 La2O3Fe2Se2 are strongly affected by charge and spin fluctuations which are missing in the DFT + U method.

【 授权许可】

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