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Register a new userElectronic structures of ternary iron arsenides AFe$_2$As$_2$ (A=Ba, Ca, or Sr)
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We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As $4p$ orbitals. The correction from the spin-orbit interaction to the band structure is small. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials is described effectively by a $t-J_H-J_1-J_2$-type model.
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From first-principles density functional theory calculations combined with varying temperature Raman experiments, we show that AFe$_2$As$_2$ (A=Ba, Sr), the parent compound of the FeAs based superconductors of the new structural family, undergoes a spin-Peierls-like phase transition at low temperature. The coupling between the phonons and frustrated spins is proved to be the main cause of the structural transition from the tetragonal to orthorhombic phase. These results well explain the magnetic and structural phase transitions in AFe$_2$As$_2$(A=Ba, Sr) recently observed by neutron scattering.
We discuss the results of $^{75}$As Nuclear Quadrupole Resonance (NQR) and muon spin relaxation measurements in AFe$_2$As$_2$ (A= Cs, Rb) iron-based superconductors. We demonstrate that the crossover detected in the nuclear spin-lattice relaxation rate $1/T_1$ (around 150 K in RbFe$_2$As$_2$ and around 75 K in CsFe$_2$As$_2$), from a high temperature nearly localized to a low temperature delocalized behaviour, is associated with the onset of an inhomogeneous local charge distribution causing the broadening or even the splitting of the NQR spectra as well as an increase in the muon spin relaxation rate. We argue that this crossover, occurring at temperatures well above the phase transition to the nematic long-range order, is associated with a charge disproportionation at the Fe sites induced by competing Hunds and Coulomb couplings. In RbFe$_2$As$_2$ around 35 K, far below that crossover temperature, we observe a peak in the NQR $1/T_1$ which is possibly associated with the critical slowing down of electronic nematic fluctuations on approaching the transition to the nematic long-range order.
We performed optical spectroscopy measurement on single crystals of BaFe$_2$As$_2$ and SrFe$_2$As$_2$, the parent compounds of FeAs based superconductors. Both are found to be quite metallic with fairly large plasma frequencies at high temperature. Upon entering the spin-density-wave (SDW) state, formation of partial energy gaps was clearly observed with the presence of surprisingly two different energy scales. A large part of the Drude component was removed by the gapping of Fermi surfaces (FS). Meanwhile, the carrier scattering rate was even more dramatically reduced. We elaborate that the SDW instability is more likely to be driven by the FS nesting of itinerant electrons rather than a local-exchange mechanism.
We report measurements of the Hall coefficient $R_H$ for single crystals of AFe$_2$As$_2$ with $A = Ba, Ca$ or $Sr$ which are the anti-ferromagnetic parent compounds of some high temperature pnictide superconductors. We show that $R_H$ of Sr-122 is consistent with high field quantum oscillation data. Our $R_H(T)$ data can also be used to estimate values of the spin density wave gap, giving $Delta_{SDW}(0) = 710pm 70$ K for Sr-122 and $435pm 20$ K for Ba-122.
We report high-resolution, bulk Compton scattering measurements unveiling the Fermi surface of an optimally-doped iron-arsenide superconductor, Ba(Fe$_{0.93}$Co$_{0.07}$)$_2$As$_2$. Our measurements are in agreement with first-principles calculations of the electronic structure, revealing both the $X$-centered electron pockets and the $Gamma$-centered hole pockets. Moreover, our data are consistent with the strong three-dimensionality of one of these sheets that has been predicted by electronic structure calculations at the local-density-approximation-minimum As position. Complementary calculations of the noninteracting susceptibility, $chi_0({bf q}, omega)$, suggest that the broad peak that develops due to interband Fermi-surface nesting, and which has motivated several theories of superconductivity in this class of material, survives the measured three dimensionality of the Fermi surface in this family.
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