The layered compound CaClFeP is an Arsenic-free high $T_c$ iron-pnictide

Pnicogen-bridged antiferromagnetic superexchange interactions in iron pnictides

The first-principles electronic structure calculations made substantial contribution to study of high $T_c$ iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel bi-collinear antiferromagnetic order was predicted for $α$-FeTe. Moreover, based on the calculations the underlying mechanism was proposed to be Arsenic-bridged antiferromagnetic superexchange interaction between the next-nearest neighbor Fe moments. In this article, this physical picture is further presented and discussed in association with the elaborate f…

Probing the pairing symmetry of the iron pnictides with electronic Raman scattering

An important issue in the study of the iron-arsenic based superconductors is the symmetry of the superconducting gap, a problem complicated by multiple gaps on different Fermi surface sheets. Electronic Raman scattering is a flexible bulk probe which allows one in principle to determine gap magnitudes and test for gap nodes in different regions of the Brillouin zone by employing different photon polarization states. Here we calculate the clean Raman intensity for $A_{1g}$, $B_{1g}$ and $B_{2g}$ polarizations, and discuss the peak structures and low-energy power laws which might be expected for…

The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide

From first principles calculations we unravel surprisingly strong interactions between arsenic ions in iron-pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment, weakens the Fe-As bonding, and in turn, increases As-As interactions, causing giant reduction in the c-axis. For CaFe$_2$As$_2$ system, this reduction is as large as 1.4 Å. Since the large c-reduction has been recently observed only under high-pressure\cite{cTphase}, our results suggest that the iron magnetic moment should be present in Fe-pnictides at all times at ambient pressure. Fina…

Doping effects of Cr on the physical properties of BaFe$_{1.9-x}$Ni$_{0.1}$Cr$_{x}$As$_{2}$

We present a systematic study on the heavily Cr doped iron pnictides BaFe$_{1.9-x}$Ni$_{0.1}$Cr$_{x}$As$_{2}$ by using elastic neutron scattering, high-resolution synchrotron X-ray diffraction (XRD), resistivity and Hall transport measurements. When the Cr concentration increases from $x=$ 0 to 0.8, neutron diffraction experiments suggest that the collinear antiferromagnetism persists in the whole doping range, where the Néel temperature $T_N$ coincides with the tetragonal-to-orthorhombic structural transition temperature $T_s$, and both of them keeps around 35 K. The magnetic ordered moment, …

NaFeP：对一种尚未合成的111型铁磷化物的首次配对预测，以及单一化合物内部的磷属元素高度规则

NaFeP: first pairing prediction for an unmade 111 iron phosphide, and the pnictogen-height rule inside one compound

针对未合成的111型铁磷化物NaFeP，利用物理评判器预测其s±能隙，并通过磷高度规则判定其近节点内空穴片，提出可验证的配对预测。