Crystal structure of .
ELF in .
Band structure in with different Hubbard .
Band structure in with AFM ordering and FM (up spin and down spin) orderings, respectively.
Total and partial (Fe ion) DOS of with AFM ordering and FM ordering, respectively.
Real and imaginary parts of the averaged dielectric function . Ab initio results with (red solid line) in good agreement with experimental data (Ref. 20) (blue round dot).
Real part of and of the AFM (blue solid line) and FM (red dashed line) .
Absolute value of the imaginary part of as well as (black solid line) and (red dotted line) in .
(a) Temperature dependence of spin-pair correlation function under different magnetic fields. Inset shows specific heat peaked at . (b) Magnetic field dependence of spin-pair correlation function . Here we use the normalized magnetic field .
Calculated structure parameters for with and . The experimental data (Ref. 9) are shown in parentheses with and .
Low frequency dielectric constant , SHG susceptibilities , and corresponding OME effects in .
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