Magnetism and superconductivity in the layered hexagonal transition metal pnictides

We investigate the electronic and magnetic structures of the 122 (AM$_2$B$_2$) hexagonal transition-metal pnictides with A=(Sr, Ca), M=(Cr, Mn, Fe, Co, Ni) and B=(As, P, Sb). It is found that the family of materials share critical similarities with those of tetragonal structures that include the famous iron-based high temperature superconductors. In both families, the next nearest neighbor(NNN) effective antiferromagnetic(AFM) exchange couplings reach the maximum value in the iron-based materials. While the NNN couplings in the latter are known to be responsible for the C-type AFM state and to result in the extended s-wave superconducting state upon doping, they cause the former to be extremely frustrated magnetic systems and can lead to an time reversal symmetry broken $d+id$ superconducting state upon doping. The iron-based compounds with the hexagonal structure, thus if synthesized, can help us to determine the origin of high temperature superconductivity.Comment: 10 pages, 8 figure

Hybrid Crystals of Cuprates and Iron-Based Superconductors

We propose two possible new compounds, Ba$_2$CuO$_2$Fe$_2$As$_2$ and K$_2$CuO$_2$Fe$_2$Se$_2$, which hybridize the building blocks of two high temperature superconductors, cuprates and iron-based superconductors. These compounds consist of square CuO$_2$ layers and antifluorite-type Fe$_2$X$_2$ (X=As,Se) layers separated by Ba/K. The calculations of binding energies and phonon spectrums indicate that they are dynamically stable, which ensures that they may be experimentally synthesized. The Fermi surfaces and electronic structures of the two compounds inherit the characteristics of both cuprates and iron-based superconductors. These compounds can be superconductors with intriguing physical properties to help to determine pairing mechanisms of high $T_c$ superconductivity.Comment: 7 pages, 8 figure

A Possible Family of Ni-based High Temperature Superconductors

We suggest that a family of Ni-based compounds, which contain [Ni$_2$M$_2$O]$^{2-}$(M=chalcogen) layers with an antiperovskite structure constructed by mixed-anion Ni complexes, NiM$_4$O$_2$, can be potential high temperature superconductors upon doping or applying pressure. The layer structures have been formed in many other transitional metal compounds such as La$_2$B$_2$Se$_2$O$_3$(B=Mn, Fe,Co). For the Ni-based compounds, we predict that the parental compounds host collinear antiferromagnetic states similar to those in the iron-based high temperature superconductors. The electronic physics near Fermi energy is controlled by two e$_{g}$ d-orbitals with completely independent in-plane kinematics. We predict that the superconductivity in this family is characterized by strong competition between extended s-wave and d-wave pairing symmetries.Comment: 5 pages, 4 figure

Triplet pzp_z-wave pairing in quasi one dimensional A2_2Cr3_3As3_3 superconductors

We construct minimum effective models to investigate the pairing symmetry in the newly discovered quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$. We show that a minimum three-band model based on the $d_{z^2}$, $d_{xy}$ and $d_{x^2-y^2}$ orbitals of one Cr sublattice can capture the band structures near Fermi surfaces. In both weak and strong coupling limits, the standard random phase approximation (RPA) and mean-field solutions consistently yield the triplet $p_z$-wave pairing as the leading pairing symmetry for physically realistic parameters. The triplet pairing is driven by the ferromagnetic fluctuations within the sublattice. The gap function of the pairing state possesses line gap nodes on the $k_z=0$ plane on the Fermi surfaces.Comment: 10 pages plus two appendix, 12 figures; Published version by Phys. Rev.

Theoretical studies of superconductivity in doped BaCoSO

We investigate superconductivity that may exist in the doped BaCoSO, a multi-orbital Mott insulator with a strong antiferromagnetic ground state. The superconductivity is studied in both t-J type and Hubbard type multi-orbital models by mean field approach and random phase approximation (RPA) analysis. Even if there is no C4 rotational symmetry, it is found that the system still carries a d-wave like pairing symmetry state with gapless nodes and sign changed superconducting order parameters on Fermi surfaces. The results are largely doping insensitive. In this superconducting state, the three t2g orbitals have very different superconducting form factors in momentum space. In particular, the intra-orbital pairing of the dx2-y2 orbital has a s-wave like pairing form factor. The two methods also predict very different pairing strength on different parts of Fermi surfaces.These results suggest that BaCoSO and related materials can be a new ground to test and establish fundamental principles for unconventional high temperature superconductivity.Comment: 6 pages, 7 figure

Magnetism in Quasi-One-Dimensional A2_2Cr3_3As3_3 (A=K,Rb) superconductors

We predict that the recently discovered quasi-one dimensional superconductors, A$_2$Cr$_3$As$_3$(A=K,Rb), possess strong frustrated magnetic fluctuations and are nearby a novel in-out co-planar magnetic ground state. The frustrated magnetism is very sensitive to c-axis lattice constant and can thus be suppressed by increasing pressure. Our results qualitatively explain strong non-Fermi liquid behaviors observed in the normal state of the superconductors as the intertwining between the magnetism and superconductivity can create a large quantum critical region in quasi-one dimensional systems and also suggest that the materials share similar phase diagrams and superconducting mechanism with other unconventional superconductors, such as cuprates and iron-based superconductors.Comment: published versio

The effect of As-Chain layers in CaFeAs2_2

The new discovered iron-based superconductors have chain-like As layers. These layers generate an additional 3-dimensional hole pocket and cone-like electron pockets. The former is attributed to the Ca $d$ and As1 $p_z$ orbitals and the latter are attributed to the anisotropic Dirac cone, contributed by As1 $p_x$ and $p_y$ orbitals. We find that large gaps on these pockets open in the collinear antiferromagnetic ground state of CaFeAs$_2$, suggesting that the chain-like As layers are strongly coupled to FeAs layers. Moreover due to the low symmetry crystal induced by the As layers, the bands attributed to FeAs layers in $k_y=\pi$ plane are two-fold degenerate but in $k_x=\pi$ plane are lifted. This degeneracy is protected by a hidden symmetry $\hat{\Upsilon}=\hat{T}\hat{R}_y$. Ignoring the electron cones, the materials can be well described by a six-band model, including five Fe $d$ and As1 $p_z$ orbitals. We suggest that these new features may help us to identify the sign change and pairing symmetry in iron based superconductors.Comment: 7 pages, 10 figure

Three-dimensional Critical Dirac semimetal in KMgBi

We predicted that AMgBi (A=K,Rb Cs), which have the same lattice structures as the 111 family of iron-based superconductors (Na/LiFeAs), are symmetry-protected Dirac semimetals located near the boundary of type-I and type-II Dirac semimetal phases. Doping Rb or Cs into KMgBi can drive the transition between the two phases. The materials can also be turned into Weyl semimetals and topological insulators by explicitly or spontaneously breaking time-reversal symmetry and C$_4$ lattice symmetry respectively.Comment: 5 pages, 4 figure

CaFeAs2_2: a Staggered Intercalation of Quantum Spin Hall and High Temperature Superconductivity

We predict that CaFeAs$_2$, a newly discovered iron-based high temperature (T$_c$) superconductor, is a staggered intercalation compound that integrates topological quantum spin hall (QSH) and superconductivity (SC). CaFeAs$_2$ has a structure with staggered CaAs and FeAs layers. While the FeAs layers are known to be responsible for high T$_c$ superconductivity, we show that with spin orbital coupling each CaAs layer is a $Z_{2}$ topologically nontrivial two-dimensional QSH insulator and the bulk is a 3-dimensional weak topological insulator. In the superconducting state, the edge states in the CaAs layer are natural 1D topological superconductors. The staggered intercalation of QSH and SC provides us an unique opportunity to realize and explore novel physics, such as Majorana modes and Majorana Fermions chains.Comment: 4.5 pages, 5 figures + supplemental material,published versio

Staggered FeSe Monolayer on SrTiO3_3 (110) surface

We investigate the electronic and magnetic properties of FeSe monolayer on the anisotropic SrTiO$_3$ (110) surface. With compressive strain along $[1\bar{1}0]$ direction from the substrate, the monolayer FeSe possesses a staggered bipartite iron lattice with an height difference around 0.06\AA~ along the out-plane direction. The staggering causes stronger magnetic frustration between the collinear and checkerboard antiferromagnetic orders, and the strain elongates one electron and two hole pockets along the strain direction and the remaining hole pocket along the orthogonal direction. The strain-induced band splitting at $\Gamma$ can also result in a band inversion to drive the system into a topologically nontrivial phase. The absence of strong superconducting suppression on the staggered lattice suggests that the superconducting pairings may be insensitive to the modification of interactions and hopping parameters between two Fe sublattices.Comment: 7 Pagges, 9 figure