Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides.

It has been recently shown that monolayers of transition metal dichalcogenides (TMDs) in the 2H structural phase exhibit relatively large orbital Hall conductivity plateaus within their energy band gaps, where their spin Hall conductivities vanish [Canonico et al., Phys. Rev. B 101, 161409 (2020)PRBMDO2469-995010.1103/PhysRevB.101.161409; Bhowal and Satpathy, Phys. Rev. B 102, 035409 (2020)PRBMDO2469-995010.1103/PhysRevB.102.035409]. However, since the valley Hall effect (VHE) in these systems also generates a transverse flow of orbital angular momentum, it becomes experimentally challenging to distinguish between the two effects in these materials. The VHE requires inversion symmetry breaking to occur, which takes place in the TMD monolayers but not in the bilayers. We show that a bilayer of 2H-MoS_{2} is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. This phase can be characterized by an orbital Chern number that assumes the value C_{L}=2 for the 2H-MoS_{2} bilayer and C_{L}=1 for the monolayer, confirming the topological nature of these orbital-Hall insulator systems. Our results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials. Implications of our findings for attempts to observe the VHE in TMD bilayers are also discussed.

Topologically driven linear magnetoresistance in helimagnetic FeP.

The helimagnet FeP is part of a family of binary pnictide materials with the MnP-type structure, which share a nonsymmorphic crystal symmetry that preserves generic band structure characteristics through changes in elemental composition. It shows many similarities, including in its magnetic order, to isostructural CrAs and MnP, two compounds that are driven to superconductivity under applied pressure. Here we present a series of high magnetic field experiments on high-quality single crystals of FeP, showing that the resistance not only increases without saturation by up to several hundred times its zero-field value by 35 T, but that it also exhibits an anomalously linear field dependence over the entire range when the field is aligned precisely along the crystallographic c-axis. A close comparison of quantum oscillation frequencies to electronic structure calculations links this orientation to a semi-Dirac point in the band structure, which disperses linearly in a single direction in the plane perpendicular to field, a symmetry-protected feature of this entire material family. We show that the two striking features of magnetoresistance-large amplitude and linear field dependence-arise separately in this system, with the latter likely due to a combination of ordered magnetism and topological band structure.

Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations.

Using calculations from first principles based on density-functional theory we have studied the strain sensitivity of the A15 superconductor Nb3Sn. The Nb3Sn lattice cell was deformed in the same way as observed experimentally on multifilamentary, technological wires subject to loads applied along their axes. The phonon dispersion curves and electronic band structures along different high-symmetry directions in the Brillouin zone were calculated, at different levels of applied strain, ε, on both the compressive and the tensile side. Starting from the calculated averaged phonon frequencies and electron-phonon coupling, the superconducting characteristic critical temperature of the material, T(c), has been calculated by means of the Allen-Dynes modification of the McMillan formula. As a result, the characteristic bell-shaped T(c) versus ε curve, with a maximum at zero intrinsic strain, and with a slight asymmetry between the tensile and compressive sides, has been obtained. These first-principle calculations thus show that the strain sensitivity of Nb3Sn has a microscopic and intrinsic origin, originating from shifts in the Nb3Sn critical surface. In addition, our computations show that variations of the superconducting properties of this compound are correlated to stress-induced changes in both the phononic and electronic properties. Finally, the strain function describing the strain sensitivity of Nb3Sn has been extracted from the computed T(c)(ε) curve, and compared to experimental data from multifilamentary, composite wires. Both curves show the expected bell-shaped behavior, but the strain sensitivity of the wire is enhanced with respect to the theoretical predictions for bulk, perfectly binary and stoichiometric Nb3Sn. An understanding of the origin of this difference might open potential pathways towards improvement of the strain tolerance in such systems.

Polarization effects and phase equilibria in high-energy-density polyvinylidene-fluoride-based polymers.

Using first-principles calculations, the phase diagrams of polyvinylidene fluoride (PVDF) and its copolymers under an applied electric field are studied and phase transitions between their nonpolar alpha and polar beta phases are discussed. The results show that the degree of copolymerization is a crucial parameter controlling the structural phase transition. In particular, for tetrafluoroethylene (TeFE) concentration above 12%, PVDF-TeFE is stabilized in the beta phase, whereas the alpha phase is stable for lower concentrations. As larger electric fields are applied, domains with smaller concentrations (< or = 12%) undergo a transition from the alpha to the beta phase until a breakdown field of approximately 600 MV m(-1) is reached. These structural phase transitions can be exploited for efficient storage of electrical energy.

Thermoelectric properties of graphene nanoribbons, junctions and superlattices.

Using model interaction Hamiltonians for both electrons and phonons and Green's function formalism for ballistic transport, we have studied the thermal conductance and the thermoelectric properties of graphene nanoribbons (GNR), GNR junctions and periodic superlattices. Among our findings we have established the role that interfaces play in determining the thermoelectric response of GNR systems both across single junctions and in periodic superlattices. In general, increasing the number of interfaces in a single GNR system increases the peak ZT values that are thus maximized in a periodic superlattice. Moreover, we proved that the thermoelectric behavior is largely controlled by the width of the narrower component of the junction. Finally, we have demonstrated that chevron-type GNRs recently synthesized should display superior thermoelectric properties.

Hexagon versus trimer formation in in nanowires on Si(111): energetics and quantum conductance.

The structural and electronic properties of the quasi-one-dimensional In/Si(111) surface system are calculated from first principles. It is found that the symmetry lowering of the In chains is energetically favorable, provided neighboring nanowires are correlated, giving rise to a doubling of the surface unit cell both along and perpendicular to the chain direction. The recently suggested formation of hexagons within the In nanowires [C. González, F. Flores, and J. Ortega, Phys. Rev. Lett. 96, 136101 (2006)]--in clear contrast to the trimer formation proposed earlier-drastically modifies the electron transport along the In chains, in agreement with experiment.

Dissociation of water on defective carbon substrates.

Using calculations from first principles, we found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water. This reduction is caused by spin selection rules that allow the system to remain on the same spin surface throughout the reaction.

Ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers.

Highly piezoelectric and pyroelectric phases of boron-nitrogen-based polymers have been designed from first principles. They offer excellent electrical and structural properties, with up to 100% improvement in the piezoelectic response and an enhanced thermal stability with respect to polyvinylidene fluoride (PVDF). Since methods for their synthesis are readily available, these polymers are extremely promising for numerous technological applications, rivaling the properties of ferroelectric ceramics and superseding PVDF-based materials in high-performance devices.

The interface phase and the Schottky barrier for a crystalline dielectric on silicon.

The barrier height for electron exchange at a dielectric-semiconductor interface has long been interpreted in terms of Schottky's theory with modifications from gap states induced in the semiconductor by the bulk termination. Rather, we show with the structure specifics of heteroepitaxy that the electrostatic boundary conditions can be set in a distinct interface phase that acts as a "Coulomb buffer." This Coulomb buffer is tunable and will functionalize the barrier-height concept itself.