Crystal structure and electronic structure of CePt2In7

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model The Ce-Pt distance and coordination is typical of that seen in all other reported Ce_nM_mIn_3n+2m compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more three dimensional than those previously proposed, and Density functional theory (DFT) calculations show that the new structure has a significantly lower energy.Comment: accepted by JPC

Surface floating 2D bands in layered nonsymmorphic semimetals : ZrSiS and related compounds

Work at Argonne National Laboratory is supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357; additional support by National Science Foundation under Grant No. DMR-0703406. This work was partially supported by the DFG, proposal no. SCHO 1730/1-1.In this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed on the band structure by the nonsymmorphic bulk symmetries. Reflecting the reduced symmetry at the surface, the bulk bands are strongly modified. This leads to the creation of two-dimensional floating or unpinned bands, which are distinct from Shockley states, quantum well states, or topologically protected surface states. We focus on the layered semimetal ZrSiS to clarify the origin of its surface states. We demonstrate an excellent agreement between density functional theory calculations and angle-resolved photoemission spectroscopy measurements and present an effective four-band model in which similar surface bands appear. Finally, we emphasize the role of the surface chemical potential by comparing the surface density of states in samples with and without potassium coating. Our findings can be extended to related compounds and generalized to other crystals with nonsymmorphic symmetries.Publisher PDFPeer reviewe

New Family of Robust 2D Topological Insulators in van der Waals Heterostructures

We predict a new family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X=Cl, Br and I). The layered structures of both constituent materials produce a naturally smooth interface that is conducive to proximity induced new topological states. First principles calculations reveal intrinsic topologically nontrivial bulk energy gaps as large as 70-80 meV, which can be further enhanced up to 120 meV by compression. The strong spin-orbit coupling in BiTeX has a significant influence on the graphene Dirac states, resulting in the topologically nontrivial band structure, which is confirmed by calculated nontrivial Z2 index and an explicit demonstration of metallic edge states. Such heterostructures offer an unique Dirac transport system that combines the 2D Dirac states from graphene and 1D Dirac edge states from the topological insulator, and it offers new ideas for innovative device designs

Prediction of Weak Topological Insulators in Layered Semiconductors

We report the discovery of weak topological insulators by ab initio calculations in a honeycomb lattice. We propose a structure with an odd number of layers in the primitive unit-cell as a prerequisite for forming weak topological insulators. Here, the single-layered KHgSb is the most suitable candidate for its large bulk energy gap of 0.24 eV. Its side surface hosts metallic surface states, forming two anisotropic Dirac cones. Though the stacking of even-layered structures leads to trivial insulators, the structures can host a quantum spin Hall layer with a large bulk gap, if an additional single layer exists as a stacking fault in the crystal. The reported honeycomb compounds can serve as prototypes to aid in the finding of new weak topological insulators in layered small-gap semiconductors.Comment: 5 pages, 4 figure

New developments in the area of topological insulators

Topological insulators are a hot topic in condensed matter physics. A new topological insulator has been identified in cerium-filled skutterudite (FS) compounds

Superconductivity in the Cu(Ir_1-xPt_x)₂Se₄ spinel

Physical Review B - Condensed Matter and Materials Physics. Volume 87, Issue 21, 14 June 2013, Article number 214510.We report the observation of superconductivity in the CuIr 2Se4 spinel induced by partial substitution of Pt for Ir. The optimal doping level for superconductivity in Cu(Ir1-xPt x)2Se4 is x = 0.2, where Tc is 1.76 K. A superconducting Tc vs composition dome is established between the metallic, normal conductor CuIr2Se4 and semiconducting CuIrPtSe4. Electronic structure calculations show that the optimal Tc occurs near the electron count of a large peak in the calculated electronic density of states and that CuIrPtSe4 is a band-filled insulator. Characterization of the superconducting state in this heavy metal spinel through determination of ΔC/γTc indicates that it is BCS-like. The relatively high upper critical field at the optimal superconducting composition [Hc2(0) = 3.2 T] is much larger than that reported for analogous rhodium spinels and is comparable to or exceeds the Pauli field (μ0HP), suggesting that strong spin-orbit coupling may influence the superconducting state. Further, comparison to doped CuIr2S4 suggests that superconductivity in iridium spinels is not necessarily associated with the destabilization of a charge-ordered spin-paired state through doping. © 2013 American Physical Society

Crystal structure and electronic structure of CePt2In7

We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material than was previously reported. In addition, all the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of the material and the atomic disorder present in the previous structural model The Ce-Pt distance and coordination is typical of that seen in all other reported CenMmIn3n+2m¬ compounds. Our band structure calculations based on the correct structure reveal three bands at the Fermi level that are more three dimensional than those previously proposed, and Density functional theory (DFT) calculations show that the new structure has a significantly lower energy.JRC.E.4-Nuclear Fuel Safet

Pressure-induced superconductivity up to 13.1 K in the pyrite phase of palladium diselenide PdSe₂

The evolution of electrical transport properties, the electronic band structure, and lattice dynamics of PdSe2 is studied under high pressure. The emergence of superconductivity is reported in the high-pressure pyrite-type phase of PdSe2. In this transition-metal dichalcogenide, the critical temperature of superconductivity rapidly increases with pressure up to 13.1 K. Ab initio electronic band structure calculations indicate the presence of Dirac and nodal-line fermions in the vicinity of the Fermi energy protected by the pyrite structure symmetry, which can lead to interesting superconducting states. Raman spectroscopy shows a direct correlation between critical temperature and bonding strength of Se-Se dumbbells in PdSe2, underlining the crucial role of bonding for tuning the superconductivity