Having previously been the subject of decades of semiconductor research, cadmium arsenide (Cd3As2) has now reemerged as a topological material, realizing ideal three-dimensional Dirac points at the Fermi level. These topological Dirac points lead to a number of extraordinary transport phenomena, including strong quantum oscillations, large magnetoresistance, ultrahigh mobilities, and Fermi velocities exceeding graphene. The large mobilities persist even in thin films and nanowires of Cd3As2, suggesting the involvement of topological surface states. However, computational studies of the surface states in this material are lacking, in part due to the large 80-atom unit cell. Here we present the computed Fermi-arc surface states of a Cd3As2 thin film, based on a tight-binding model derived directly from the electronic structure. We show that despite the close proximity of the Dirac points, the Fermi arcs are very long and straight, extending through nearly the entire Brillouin zone. The shape and spin properties of the Fermi arcs suppress both back- and side scattering at the surface, which we show by explicit integrals over the phase space. The introduction of a small symmetry-breaking term, expected in a strong electric field, gaps the electronic structure, creating a weak topological insulator phase that exhibits similar transport properties. Crucially, the mechanisms suppressing scattering in this material differ from those in other topological materials such as Weyl semimetals and topological insulators, suggesting a new route for engineering high-mobility devices based on Dirac semimetal surface states.

Using first-principles calculations we investigate the intrinsic origins of the anomalous Hall effect (AHE) and the anomalous Nernst effect (ANE) in antiperovskite ferrimagnet Mn4N. We predict that the AHE is significantly enhanced under both compressive and tensile strain; however, the ANE generally decreases under epitaxial strain, except for 1% compressive strain. We connect this behavior to the evolution of the Berry curvature with strain, suggesting similar strategies for achieving large AHE and ANE changes with modest amounts of strain. Finally, we find that the nonmonotonic characteristics of the AHE and ANE stem from the formation and movement of new Weyl points at the periphery of the Brillouin zone under compressive and tensile strains.

Co3Sn2S2 is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the Curie temperature (Tc), which show large band shifts and renormalization concomitant with the onset of magnetism. We argue that Co3Sn2S2 evolves from a Mott ferromagnet below Tc to a correlated metallic state above Tc. To understand the magnetism, we derive a tight-binding model of Co-3dx2−y2 orbitals on the kagome lattice. At the filling obtained by first-principles calculations, this model reproduces the ferromagnetic ground state, and results in the reduction of Coulomb interactions due to cluster effects. Using a disordered local moment simulation, we show how this reduced Hubbard-U leads to a collapse of the bands across the magnetic transition, resulting in a correlated state which carries associated characteristic photoemission signatures that are distinct from those of a simple lifting of exchange splitting. The behavior of topology across Tc is discussed in the context of this description of the magnetism.

The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication O-band, making them promising building blocks for quantum networks between computing nodes. The two-carbon G-center, self-interstitial W-center, and spin-1/2 T-center are the most intensively studied silicon defect centers, yet despite this, there is no consensus on the precise configurations of defect atoms in these centers, and their electronic structures remain ambiguous. Here we employ ab initio density functional theory to characterize these defect centers, providing insight into the relaxed structures, band structures, and photoluminescence spectra, which are compared to experimental results. Motivation is provided for how these properties are intimately related to the localization of electronic states in the defect centers. In particular, we present the calculation of the zero-field splitting for the excited triplet state of the G-center defect as the structure is linearly interpolated from the A-configuration to the B-configuration, showing a sudden increase in the magnitude of the Dzz component of the zero-field-splitting tensor. By performing projections onto the local orbital states of the defect, we analyze this transition in terms of the symmetry and bonding character of the G-center defect, which sheds light on its potential application as a spin-photon interface.

Near-infrared color centers in silicon are emerging candidates for on-chip integrated quantum emitters, optical-access quantum memories, and sensing. We access ensemble G-color-center formation dynamics and radiation-induced atomic disorder in silicon for a series of megaelectronvolt proton-flux conditions. The photoluminescence results reveal that the G centers are formed more efficiently by pulsed-proton irradiation than by continuous-wave proton irradiation. The enhanced transient excitations and dynamic annealing within nanoseconds allows optimization of the ratio of G-center formation to nonradiative defect accumulation. The G centers preserve narrow line widths of about 0.1 nm when they are generated by moderate pulsed-proton fluences, while the line width broadens significantly as the pulsed-proton fluence increases. This implies vacancy or interstitial clustering by overlapping collision cascades. The tracking of G-center properties for a series of irradiation conditions enables sensitive probing of atomic disorder, serving as a complementary analytical method for sensing damage accumulation. Aided by ab initio electronic structure calculations, we provide insight into the atomic disorder induced inhomogeneous broadening by introducing vacancies, silicon interstitials, and oriented strain fields in the vicinity of a G center. A vacancy leads to a tensile strain and can result in either a red shift or a blue shift of the G-center emission, depending on its position relative to the G center. Meanwhile, Si interstitials lead to compressive strain, which results in a monotonic red shift. High-flux and tunable ion pulses enable the exploration of the fundamental dynamics of radiation-induced defects as well as methods for the optimization of G-center formation and qubit synthesis for quantum information processing.

Quantum light sources play a fundamental role in quantum technologies ranging from quantum networking to quantum sensing and computation. The development of these technologies requires scalable platforms, and the recent discovery of quantum light sources in silicon represents an exciting and promising prospect for scalability. The usual process for creating color centers in silicon involves carbon implantation into silicon, followed by rapid thermal annealing. However, the dependence of critical optical properties, such as the inhomogeneous broadening, the density, and the signal-to-background ratio, on centers implantation steps is poorly understood. We investigate the role of rapid thermal annealing on the dynamic of the formation of single color centers in silicon. We find that the density and the inhomogeneous broadening greatly depend on the annealing time. We attribute the observations to nanoscale thermal processes occurring around single centers and leading to local strain fluctuations. Our experimental observation is supported by theoretical modeling based on first principles calculations. The results indicate that annealing is currently the main step limiting the scalable manufacturing of color centers in silicon.

Defect engineering is foundational to classical electronic device development and for emerging quantum devices. Here, we report on defect engineering of silicon with ion pulses from a laser accelerator in the laser intensity range of 1019 W cm−2 and ion flux levels of up to 1022 ions cm−2 s−1, about five orders of magnitude higher than conventional ion implanters. Low energy ions from plasma expansion of the laser-foil target are implanted near the surface and then diffuse into silicon samples locally pre-heated by high energy ions from the same laser-ion pulse. Silicon crystals exfoliate in the areas of highest energy deposition. Color centers, predominantly W and G-centers, form directly in response to ion pulses without a subsequent annealing step. We find that the linewidth of G-centers increases with high ion flux faster than the linewidth of W-centers, consistent with density functional theory calculations of their electronic structure. Intense ion pulses from a laser-accelerator drive materials far from equilibrium and enable direct local defect engineering and high flux doping of semiconductors.