Importance of van der Waals interactions for ab initio studies of topological insulators

We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results of different methods of including van der Waals (vdW) interactions. We show that the methods utilizing semi-empirical energy corrections yield accurate descriptions of these materials, with the most precise results obtained by properly accounting for the long-range tail of the vdW interactions. The bulk lattice constants, distances between quintuple layers and the Dirac velocity of the topological surface states (TSS) are all in excellent agreement with experiment. In Bi$_2$Te$_3$, hexagonal warping of the energy dispersion leads to complex spin textures of the TSS at moderate energies, while in Bi$_2$Se$_3$ these states remain almost perfectly helical away from the Dirac point, showing appreciable signs of hexagonal warping at much higher energies, above the minimum of the bulk conduction band. Our results establish a framework for unified and systematic self-consistent first principles calculations of topological insulators in bulk, slab and interface geometries, and provides the necessary first step towards ab initio modeling of topological heterostructures.Comment: 26 pages, 7 figures. This is the Accepted Manuscript version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://dx.doi.org/10.1088/1361-648X/abbdb

Speciation in the baboon and its relation to gamma-chain heterogeneity and to the response to induction of HbF by 5-azacytidine

In the baboon (Papio species), the two nonallelic gamma-genes produce gamma-chains that differ at a minimum at residue 75, where isoleucine (I gamma-chain) or valine (V gamma) may be present. This situation obtains in baboons that are sometimes designated as Papio anubis, Papio hamadryas, and Papio papio. However, in Papio cynocephalus, although the I gamma-chains are identical with those in the above mentioned types, the V gamma-chains have the substitutions ala----gly at residue 9 and ala----val at residue 23. The V gamma-chains of P. cynocephalus are called V gamma C to distinguish them from the V gamma A-chains of P. anubis, etc. A single cynocephalus animal has been found to have only normal I gamma-chains and I gamma C-chains (that is, glycine in residue 9, valine in 23, and isoleucine in 75). When HbF is produced in response to stress with 5-azacytidine, P. anubis baboons respond with greater production than do P. cynocephalus, and hybrids fall between. Minimal data on P. hamadryas and P. papio suggest an even lower response than P. cynocephalus. As HbF increases under stress, the ratio of I gamma to V gamma-chains changes from the value in the adult or juvenile baboon toward the ratio in the newborn baboon. However, it does not attain the newborn value. The V gamma A and V gamma C-genes respond differently to stress. In hybrids, the production of V gamma A- chains exceeds that of V gamma C-chains. A controlling factor in cis apparently is present and may be responsible for the species-related extent of total HbF production. It may be concluded that the more primitive the cell in the erythroid maturation series that has been subjected to 5-azacytidine, the more active is the I gamma-gene

Evidence for multiple structural genes for the γ chain of human fetal hemoglobin

A sequence with a specific residue at each position was proposed for the γ chain of human fetal hemoglobin by Schroeder et al. (1) after a study in which hemoglobin from a number of individual infants was used. We have now examined in part the fetal hemoglobin components of 17 additional infants and have observed that position 136 of the γ chain may be occupied not only by a glycyl residue, as previously reported, but also by an alanyl residue

Fermions and bosons in nonsymmorphic PdSb2 with sixfold degeneracy

PdSb2 is a candidate for hosting 6-fold-degenerate exotic fermions (beyond Dirac and Weyl fermions).The nontrivial band crossing protected by the nonsymmorphic symmetry plays a crucial role in physical properties. We have grown high-quality single crystals of PdSb2 and characterized their physical properties under several stimuli (temperature, magnetic field, and pressure). While it is a diamagnetic Fermi-liquid metal under ambient pressure, PdSb2 exhibits a large magnetoresistance with continuous increase up to 14 T, which follows the Kohler's scaling law at all temperatures. This implies one-band electrical transport, although multiple bands are predicted by first principles calculations. By applying magnetic field along the [111] direction, de Haas-van Alphen oscillations are observed with frequency of 102 T. The effective mass is nearly zero (0.045m0) with the Berry phase close to {\pi}, confirming that the band close to the R point has a nontrivial character. Under quasihydrostatic pressure (p), evidence for superconductivity is observed in the resistivity below the critical temperature Tc. The dome-shaped Tc versus p is obtained with maximum Tc~2.9 K. We argue that the formation of Cooper pairs (bosons) is the consequence of the redistribution of the 6-fold-degenerate fermions under pressure

An Effective Theory for Midgap States in Doped Spin Ladder and Spin-Peierls Systems: Liouville Quantum Mechanics

In gapped spin ladder and spin-Peierls systems the introduction of disorder, for example by doping, leads to the appearance of low energy midgap states. The fact that these strongly correlated systems can be mapped onto one dimensional noninteracting fermions provides a rare opportunity to explore systems which have both strong interactions and disorder. In this paper we show that the statistics of the zero energy midgap wave functions in these models can be effectively described by Liouville Quantum Mechanics. This enables us to calculate the disorder averaged N-point correlation functions of these states (the explicit calculation is performed for N=2,3). We find that whilst these midgap states are typically weakly correlated, their disorder averaged correlation are power law. This discrepancy arises because the correlations are not self-averaging and averages of the wave functions are dominated by anomalously strongly correlated configurations.Comment: 13 page latex fil

Survey of Ground-Dwelling Predaceous and Parasitic Arthropods in Cabbage Fields in Upstate New York

During 1979 and 1981, populations of ground-dwelling predators and parasites in research and commercial cabbage fields in upstate New York were assessed by pitfall trapping to determine species composition, abundance, phenology, and the impact of insecticides on them. Staphylinidae, Phalangida, Carabidae, and Araneida were consistently the most abundant predaceous taxa. Carabids and Staphylinids together comprised 75.9 and 74.1% of all predaceous or parasitic insects in commercial fields during 1979 and 1981, respectively. One of the 32 species of Carabidae captured, Pterostichus melanarius (Illiger), accounted for >50% of the total number of Carabidae. Total number of predators and parasites tended to decline from July through September in both treated and untreated fields, but this decline was hastened by the use of broad-spectrum insecticide

Superconductivity in a spin liquid - a one dimensional example

We study a one-dimensional model of interacting conduction electrons with a two-fold degenerate band away from half filling. The interaction includes an on-site Coulomb repulsion and Hund's rule coupling. We show that such one-dimensional system has a divergent Cooper pair susceptibility at T = 0, provided the Coulomb interaction $U$ between electrons on the same orbital and the modulus of the Hund's exchange integral $|J|$ are larger than the interorbital Coulomb interaction. It is remarkable that the superconductivity can be achieved for {\it any} sign of $J$. The opening of spectral gaps makes this state stable with respect to direct electron hopping between the orbitals. The scaling dimension of the superconducting order parameter is found to be between 1/4 (small $U$) and 1/2 (large $U$).Comment: 11 pages, Latex, no figure

Nontrivial Berry phase in magnetic BaMnSb2 semimetal

The subject of topological materials has attracted immense attention in condensed-matter physics, because they host new quantum states of matter containing Dirac, Majorana, or Weyl fermions. Although Majorana fermions can only exist on the surface of topological superconductors, Dirac and Weyl fermions can be realized in both 2D and 3D materials. The latter are semimetals with Dirac/Weyl cones either not tilted (type I) or tilted (type II). Although both Dirac and Weyl fermions have massless nature with the nontrivial Berry phase, the formation of Weyl fermions in 3D semimetals require either time-reversal or inversion symmetry breaking to lift degeneracy at Dirac points. Here, we demonstrate experimentally that canted antiferromagnetic BaMnSb2 is a 3D Weyl semimetal with a 2D electronic structure. The Shubnikov-de Hass oscillations of the magnetoresistance give nearly zero effective mass with high mobility and the nontrivial Berry phase. The ordered magnetic arrangement (ferromagnetic ordering in the ab plane and antiferromagnetic ordering along the c axis below 286 K) breaks the time-reversal symmetry, thus offering us an ideal platform to study magnetic Weyl fermions in a centrosymmetric material

System for the measurement of ultra-low stray light levels

An apparatus is described for measuring the effectiveness of stray light suppression light shields and baffle arrangements used in optical space experiments and large space telescopes. The light shield and baffle arrangement and a telescope model are contained in a vacuum chamber. A source of short, high-powered light energy illuminates portions of the light shield and baffle arrangement and reflects a portion of same to a photomultiplier tube by virtue of multipath scattering. The resulting signal is transferred to time-channel electronics timed by the firing of the high energy light source allowing time discrimination of the signal thereby enabling the light scattered and suppressed by the model to be distinguished from the walls and holders around the apparatus