Steve M. Young

Bio: Steve M. Young is an academic researcher from University of Pennsylvania. The author has contributed to research in topics: Anomalous photovoltaic effect & Band gap. The author has an hindex of 16, co-authored 21 publications receiving 3087 citations.

Dirac semimetal in three dimensions.

Abstract: We show that the pseudorelativistic physics of graphene near the Fermi level can be extended to three dimensional (3D) materials. Unlike in phase transitions from inversion symmetric topological to normal insulators, we show that particular space groups also allow 3D Dirac points as symmetry protected degeneracies. We provide criteria necessary to identify these groups and, as an example, present ab initio calculations of β-cristobalite BiO(2) which exhibits three Dirac points at the Fermi level. We find that β-cristobalite BiO(2) is metastable, so it can be physically realized as a 3D analog to graphene.

Dirac Semimetal in Three Dimensions

Abstract: We show that the pseudorelativistic physics of graphene near the Fermi level can be extended to three dimensional (3D) materials. Unlike in phase transitions from inversion symmetric topological to normal insulators, we show that particular space groups also allow 3D Dirac points as symmetry protected degeneracies. We provide criteria necessary to identify these groups and, as an example, present ab initio calculations of β-cristobalite BiO(2) which exhibits three Dirac points at the Fermi level. We find that β-cristobalite BiO(2) is metastable, so it can be physically realized as a 3D analog to graphene.

First principles calculation of the shift current photovoltaic effect in ferroelectrics.

Abstract: We calculate the bulk photovoltaic response of the ferroelectrics ${\mathrm{BaTiO}}_{3}$ and ${\mathrm{PbTiO}}_{3}$ from first principles by applying the ``shift current'' theory to the electronic structure from density functional theory. The first principles results for ${\mathrm{BaTiO}}_{3}$ reproduce experimental photocurrent direction and magnitude as a function of light frequency, as well as the dependence of current on light polarization, demonstrating that shift current is the dominant mechanism of the bulk photovoltaic effect in ${\mathrm{BaTiO}}_{3}$. Additionally, we analyze the relationship between response and material properties in detail. Photocurrent does not depend simply or strongly on the magnitude of material polarization, as has been previously assumed; instead, electronic states with delocalized, covalent bonding that is highly asymmetric along the current direction are required for strong shift current enhancements. The complexity of the response dependence on both external and material parameters suggests applications not only in solar energy conversion, but in photocatalysis and sensor and switch type devices as well.

First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite

Abstract: We compute the bulk photovoltaic effect (BPVE) in BiFeO(3) using first-principles shift current theory, finding good agreement with experimental results Furthermore, we reconcile apparently contradictory observations: by examining the contributions of all photovoltaic response tensor components and accounting for the geometry and ferroelectric domain structure of the experimental system, we explain the apparent lack of BPVE response in striped polydomain samples that is at odds with the significant response observed in monodomain samples We reveal that the domain-wall-driven response in striped polydomain samples is partially mitigated by the BPVE, suggesting that enhanced efficiency could be obtained in materials with cooperative rather than antagonistic interaction between the two mechanisms

Ultrafast Photovoltaic Response in Ferroelectric Nanolayers

Abstract: We show that light drives large-amplitude structural changes in thin films of the prototypical ferroelectric PbTiO3 via direct coupling to its intrinsic photovoltaic response. Using time-resolved x-ray scattering to visualize atomic displacements on femtosecond time scales, photoinduced changes in the unit-cell tetragonality are observed. These are driven by the motion of photogenerated free charges within the ferroelectric and can be simply explained by a model including both shift and screening currents, associated with the displacement of electrons first antiparallel to and then parallel to the ferroelectric polarization direction.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Weyl and Dirac semimetals in three-dimensional solids

Abstract: Weyl and Dirac semimetals are three-dimensional phases of matter with gapless electronic excitations that are protected by topology and symmetry. As three-dimensional analogs of graphene, they have generated much recent interest. Deep connections exist with particle physics models of relativistic chiral fermions, and, despite their gaplessness, to solid-state topological and Chern insulators. Their characteristic electronic properties lead to protected surface states and novel responses to applied electric and magnetic fields. The theoretical foundations of these phases, their proposed realizations in solid-state systems, and recent experiments on candidate materials as well as their relation to other states of matter are reviewed.

Topological Photonics

Abstract: Topological photonics is a rapidly emerging field of research in which geometrical and topological ideas are exploited to design and control the behavior of light. Drawing inspiration from the discovery of the quantum Hall effects and topological insulators in condensed matter, recent advances have shown how to engineer analogous effects also for photons, leading to remarkable phenomena such as the robust unidirectional propagation of light, which hold great promise for applications. Thanks to the flexibility and diversity of photonics systems, this field is also opening up new opportunities to realize exotic topological models and to probe and exploit topological effects in new ways. This article reviews experimental and theoretical developments in topological photonics across a wide range of experimental platforms, including photonic crystals, waveguides, metamaterials, cavities, optomechanics, silicon photonics, and circuit QED. A discussion of how changing the dimensionality and symmetries of photonics systems has allowed for the realization of different topological phases is offered, and progress in understanding the interplay of topology with non-Hermitian effects, such as dissipation, is reviewed. As an exciting perspective, topological photonics can be combined with optical nonlinearities, leading toward new collective phenomena and novel strongly correlated states of light, such as an analog of the fractional quantum Hall effect.

Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi

Abstract: Three-dimensional (3D) topological Dirac semimetals (TDSs) represent an unusual state of quantum matter that can be viewed as “3D graphene.” In contrast to 2D Dirac fermions in graphene or on the surface of 3D topological insulators, TDSs possess 3D Dirac fermions in the bulk. By investigating the electronic structure of Na 3 Bi with angle-resolved photoemission spectroscopy, we detected 3D Dirac fermions with linear dispersions along all momentum directions. Furthermore, we demonstrated the robustness of 3D Dirac fermions in Na 3 Bi against in situ surface doping. Our results establish Na 3 Bi as a model system for 3D TDSs, which can serve as an ideal platform for the systematic study of quantum phase transitions between rich topological quantum states.

Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP

Abstract: Weyl semimetals (WSMs) are topological quantum states wherein the electronic bands disperse linearly around pairs of nodes with fixed chirality, the Weyl points In WSMs, nonorthogonal electric and magnetic fields induce an exotic phenomenon known as the chiral anomaly, resulting in an unconventional negative longitudinal magnetoresistance, the chiral-magnetic effect However, it remains an open question to which extent this effect survives when chirality is not well-defined Here, we establish the detailed Fermi-surface topology of the recently identified WSM TaP via combined angle-resolved quantum-oscillation spectra and band-structure calculations The Fermi surface forms banana-shaped electron and hole pockets surrounding pairs of Weyl points Although this means that chirality is ill-defined in TaP, we observe a large negative longitudinal magnetoresistance We show that the magnetoresistance can be affected by a magnetic field-induced inhomogeneous current distribution inside the sample