Lone Pair Effect, Structural Distortions and Potential for Superconductivity in Tl Perovskites

Drawing the analogy to BaBiO3, we investigate via ab-initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb, Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. Based on chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, similar to the case of BaBiO3, effectively becoming A2Tl1+Tl3+X6. We find that upon hole doping of RbTlCl3, structures without Tl1+, Tl3+ charge disproportionation become more stable, although the ideal cubic perovskite, often viewed as the best host for superconductivity, should not be the most stable phase in the system. The known superconductor (Sr,K)BiO3 and hole doped RbTlCl3, predicted to be most stable in the same tetragonal structure, display highly analogous calculated electronic band structures.Comment: 5 pages, 5 figure

Evolution of magnetic fluctuations through the Fe-induced paramagnetic to ferromagnetic transition in Cr2_2B

In itinerant ferromagnets, the quenched disorder is predicted to dramatically affect the ferromagnetic to paramagnetic quantum phase transition driven by external control parameters at zero temperature. Here we report a study on Fe-doped Cr$_2$B, which, starting from the paramagnetic parent, orders ferromagnetically for Fe-doping concentrations $x$ larger than $x_{\rm c}=2.5$\%. In parent Cr$_2$B, $^{11}$B nuclear magnetic resonance data reveal the presence of both ferromagnetic and antiferromagnetic fluctuations. The latter are suppressed with Fe-doping, before the ferromagnetic ones finally prevail for $x>x_{\rm c}$. Indications for non-Fermi liquid behavior, usually associated with the proximity of a quantum critical point, were found for all samples, including undoped Cr$_2$B. The sharpness of the ferromagnetic-like transition changes on moving away from $x_{\rm c}$, indicating significant changes in the nature of the magnetic transitions in the vicinity of the quantum critical point. Our data provide constraints for understanding quantum phase transitions in itinerant ferromagnets in the limit of weak quenched disorder.Comment: 8 pages, 7 figure

Postbuckling of a Circular Plate - Comparing Different Solutions

Azisymmetric problems have been often investigated in the past. Since the problem is one-dimensional, the boundary problem is suitable for analytical investigations and acts as a benchmark for numerical methods. The postbuckling of an elastic circular plate under azisymmetric loading is investigated. An analytical description is given. Solutions by means of the perturbation method and the finite element method (axisymmetric shell element) are introduced. Numerical results are presented

Remarks on Raasch’s Hook

Finite Element’s designers have always been seeking for benchmarks to judge the capability and potentiality of a numerical method. Considering shell elements many benchmark tests have been established over the years. The Raasch challenge problem, a clamped curved hook with a tip in-plane shear load, acts as a very interesting benchmark of shell elements. The structure consists of two cylindrical shells with different curvatures. In this paper the problem is also modelled as a curved beam with a rectangular cross-section. The beam model is investigated analytically. Thus an analytical expression for the tip deflection can be obtained. Further on numerical calculations with 4-node-shell elements based on a director theory are carried out and verify the elements applicability

Strong and fragile topological Dirac semimetals with higher-order Fermi arcs

Dirac and Weyl semimetals both exhibit arc-like surface states. However, whereas the surface Fermi arcs in Weyl semimetals are topological consequences of the Weyl points themselves, the surface Fermi arcs in Dirac semimetals are not directly related to the bulk Dirac points, raising the question of whether there exists a topological bulk-boundary correspondence for Dirac semimetals. In this work, we discover that strong and fragile topological Dirac semimetals exhibit one-dimensional (1D) higher-order hinge Fermi arcs (HOFAs) as universal, direct consequences of their bulk 3D Dirac points. To predict HOFAs coexisting with topological surface states in solid-state Dirac semimetals, we introduce and layer a spinful model of an s–d-hybridized quadrupole insulator (QI). We develop a rigorous nested Jackiw–Rebbi formulation of QIs and HOFA states. Employing ab initio calculations, we demonstrate HOFAs in both the room- (α) and intermediate-temperature (α″) phases of Cd3As2, KMgBi, and rutile-structure (β′-) PtO2

Potential ring of Dirac nodes in a new polymorph of Ca3_3P2_2

We report the crystal structure of a new polymorph of Ca$_3$P$_2$, and an analysis of its electronic structure. The crystal structure was determined through Rietveld refinements of powder synchrotron x-ray diffraction data. Ca$_3$P$_2$ is found to be a variant of the Mn$_5$Si$_3$ structure type, with a Ca ion deficiency compared to the ideal 5:3 stoichiometry to yield a charge-balanced compound. We also report the observation of a secondary phase, Ca$_5$P$_3$H, in which the Ca and P sites are fully occupied and the presence of interstitial hydride ions creates a closed-shell electron-precise compound. We show via electronic structure calculations of Ca$_3$P$_2$ that the compound is stabilized by a gap in the density of states compared to the hypothetical compound Ca$_5$P$_3$. Moreover, the calculated band structure of Ca$_3$P$_2$ indicates that it should be a three-dimensional Dirac semimetal with a highly unusual ring of Dirac nodes at the Fermi level. The Dirac states are protected against gap opening by a mirror plane in a manner analogous to graphene. The results suggest that further study of the electronic properties of Ca$_3$P$_2$ will be of interest

Correlation of Crystal Quality and Extreme Magnetoresistance of WTe2_2

High quality single crystals of WTe$_2$ were grown using a Te flux followed by a cleaning step involving self-vapor transport. The method is reproducible and yields consistently higher quality single crystals than are typically obtained via halide assisted vapor transport methods. Magnetoresistance (MR)values at 9 Tesla and 2 Kelvin as high as 1.75 million \%, nearly an order of magnitude higher than previously reported for this material, were obtained on crystals with residual resistivity ratio (RRR) of approximately 1250. The MR follows a near B$^2$ law (B = 1.95(1)) and, assuming a semiclassical model, the average carrier mobility for the highest quality crystal was found to be ~167,000 cm$^2$/Vs at 2 K. A correlation of RRR, MR ratio and average carrier mobility ($\mu_{avg}$) is found with the cooling rate during the flux growth.Comment: 7 pages, 3 figures, 1 tabl

Improved Surface Integrity from Cryogenic Machining of Ti-6Al-7Nb Alloy for Biomedical Applications

AbstractTi-6Al-7Nb alloy is emerging as an alternative biomedical material for replacing Ti-6Al-4V alloy used in dental implants and femoral stem prosthesis applications. In cryogenic machining using liquid nitrogen, the surface integrity characteristics of Ti-6Al-7Nb alloy significantly improved compared to dry and flood-cooled machining. This study shows that surface roughness improved in cryogenic machining by 35% and 6.6% respectively, compared with dry and flood-cooled machining. Also, the hardness in the cryogenically-machined surface layer increased, by 33.6% and 14.7%, respectively, compared to dry and flood-cooled machining, with the formation of a severe plastic deformation (SPD) layer with less volume fraction of α-phase