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Electronic and magnetic properties of the heavily H-dopedLaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the densityfunctional theory combined with the dynamical mean field theory (DFT+DMFT). Wefound a stripe-like-ordered structure of hydrogen and oxygen atoms, as a groundstate, with the same configuration as the antiferromagnetic (AF) order. The newconfiguration could explain the existing experimental results related to theheavily H-doped LaFeAsO$_{1-x}$H$_x$, such as an in-plane electronic anisotropyand a non-uniform magnetic behavior. A significant anisotropy was observedbetween Fe- 3d$_{xz}$ (xz) and Fe-3d$_{yz}$ (yz) orbitals in the ground statein the absence of the pseudogap resulting from the spin density wave phase,which was found to originate from the crystalline anisotropy. Magnetic momentswere not spatially uniform and were sensitive to the crystal configuration. Wefound that a non-uniform magnetic behavior is associated with the As-Fe-As bondangle in the structure. Our findings would clarify the importance of crystaldetails and orbital degrees of freedom in iron-based superconductors.

journal of applied physics

Crystalline anisotropy induces a second antiferromagnetic phase in the  absence of SDW in the heavily hydrogen-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5  )$