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

Topological Characters in Fe(Te1−x_{1-x}Sex_x) thin films

We investigate topological properties in the Fe(Te,Se) thin films. We find that the single layer FeTe$_{1-x}$Se$_x$ has nontrivial $Z_2$ topological invariance which originates from the parity exchange at $\Gamma$ point of Brillouin zone. The nontrivial topology is mainly controlled by the Te(Se) height. Adjusting the height, which can be realized as function of $x$ in FeTe$_{1-x}$Se$_x$, can drive a topological phase transition. In a bulk material, the two dimensional $Z_2$ topology invariance is extended to a strong three-dimensional one. In a thin film, we predict that the topological invariance oscillates with the number of layers. The results can also be applied to iron-pnictides. Our research establishes FeTe$_{1-x}$Se$_x$ as a unique system to integrate high T$_c$ superconductivity and topological properties in a single electronic structure.Comment: 4.5 pages and 5 figure

Experimental consequences of pzp_z-wave spin triplet superconductivity in A2_2Cr3_3As3_3

The experimental observable properties of the triplet $p_z$-wave pairing state, proposed by Wu {\em et al.} [arXiv:1503.06707] in quasi-one dimensional A$_2$Cr$_3$As$_3$ materials, are theoretically investigated. This pairing state is characterized by the line nodes on the $k_z=0$ plane on the Fermi surfaces. Based on the three-band tight binding model, we obtain the specific heat, superfluid density, Knight shift and spin relaxation rate and find that all these properties at low temperature ($T\ll T_c$) show powerlaw behaviors and are consistent available experiments. Particularly, the superfluid density determined by the $p_z$-wave pairing state in this quasi-one dimensional system is anisotropic: the in-plane superfluid density varies as $\Delta\rho_{\parallel}\sim T$ but the out-plane one varies as $\Delta\rho_{\perp}\sim T^3$ at low temperature. The anisotropic upper critical field reported in experiment is consistent with the $S_z=0$ (i.e., $(\uparrow\downarrow+\downarrow\uparrow)$) $p_z$-wave pairing state. We also suggest the phase-sensitive dc-SQUID measurements to pin down the triplet $p_z$-wave pairing state.Comment: 5 pages, 5 figures, + supplemental materials, Fig.3 is update

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

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

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

Topological Vortex Phase Transitions in Iron-Based Superconductors

We study topological vortex phases in iron-based superconductors. Besides the previously known vortex end Majorana zero modes (MZMs) phase stemming from the existence of a three dimensional (3D) strong topological insulator state, we show that there is another topologically nontrivial phase as iron-based superconductors can be doped superconducting 3D weak topological insulators (WTIs). The vortex bound states in a superconducting 3D WTI exhibit two different types of quantum states, a robust nodal superconducting phase with pairs of bulk MZMs and a full-gap topologically nontrivial superconducting phase which has single vortex end MZM in a certain range of doping level. Moreover, we predict and summarize various topological phases in iron-based superconductors, and find that carrier doping and interlayer coupling can drive systems to have phase transitions between these different topological phases

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

Topological Critical Materials of Ternary Compounds

We review topological properties of two series of ternary compounds AMgBi (A=K, RB, Cs) and ABC with a hexagonal ZrBeSi type structure. The first series of materials AMgBi are predicted to be topological critical Dirac semimetals. The second series of ternary compounds, such as KZnP, BaAgAs, NaAuTe and KHgSb, can be used to realize various topological insulating states and semimetal states. The states are highly tunable as the realization of these topological states depends on the competition between several energy scales, including the energy of atomic orbitals, the energy of crystal splitting, the energy difference between bonding and antibonding states, and the strength of spin-orbit coupling. The exotic surface states in these series of compounds are predicted and are closely related to their unique crystal structures

β\beta-CuI: a Dirac semimetal without surface Fermi arcs

Anomalous surface states with Fermi arcs are commonly considered to be a fingerprint of Dirac semimetals (DSMs). In contrast to Weyl semimetals, however, Fermi arcs of DSMs are not topologically protected. Using first-principles calculations, we predict that $\beta$-CuI is a peculiar DSM whose surface states form closed Fermi pockets instead of Fermi arcs. In such a fermiological Dirac semimetal, the deformation mechanism from Fermi arcs to Fermi pockets stems from a large cubic term preserving all crystal symmetries, and the small energy difference between the surface and bulk Dirac points. The cubic term in $\beta$-CuI, usually negligible in prototypical DSMs, becomes relevant because of the particular crystal structure. As such, we establish a concrete material example manifesting the lack of topological protection for surface Fermi arcs in DSMsComment: 6 pages, 4 figure