Manipulating Dirac States in BaNiS2 by Surface Charge Doping.

In the Dirac semimetal BaNiS2, the Dirac nodes are located along the Γ-M symmetry line of the Brillouin zone, instead of being pinned at fixed high-symmetry points. We take advantage of this peculiar feature to demonstrate the possibility of moving the Dirac bands along the Γ-M symmetry line in reciprocal space by varying the concentration of K atoms adsorbed onto the surface of cleaved BaNiS2 single crystals. By means of first-principles calculations, we give a full account of this observation by considering the effect of the electrons donated by the K atom on the charge transfer gap, which establishes a promising tool for engineering Dirac states at surfaces, interfaces, and heterostructures.

Lorentz-Boost-Driven Magneto-Optics in a Dirac Nodal-Line Semimetal.

Optical response of crystalline solids is to a large extent driven by excitations that promote electrons among individual bands. This allows one to apply optical and magneto-optical methods to determine experimentally the energy band gap -a fundamental property crucial to our understanding of any solid-with a great precision. Here it is shown that such conventional methods, applied with great success to many materials in the past, do not work in topological Dirac semimetals with a dispersive nodal line. There, the optically deduced band gap depends on how the magnetic field is oriented with respect to the crystal axes. Such highly unusual behavior is explained in terms of band-gap renormalization driven by Lorentz boosts which results from the Lorentz-covariant form of the Dirac Hamiltonian relevant for the nodal line at low energies.

Moving Dirac nodes by chemical substitution.

Dirac fermions play a central role in the study of topological phases, for they can generate a variety of exotic states, such as Weyl semimetals and topological insulators. The control and manipulation of Dirac fermions constitute a fundamental step toward the realization of novel concepts of electronic devices and quantum computation. By means of Angle-Resolved Photo-Emission Spectroscopy (ARPES) experiments and ab initio simulations, here, we show that Dirac states can be effectively tuned by doping a transition metal sulfide, [Formula: see text], through Co/Ni substitution. The symmetry and chemical characteristics of this material, combined with the modification of the charge-transfer gap of [Formula: see text] across its phase diagram, lead to the formation of Dirac lines, whose position in k-space can be displaced along the [Formula: see text] symmetry direction and their form reshaped. Not only does the doping x tailor the location and shape of the Dirac bands, but it also controls the metal-insulator transition in the same compound, making [Formula: see text] a model system to functionalize Dirac materials by varying the strength of electron correlations.

Rashba coupling amplification by a staggered crystal field.

There has been increasing interest in materials where relativistic effects induce non-trivial electronic states with promise for spintronics applications. One example is the splitting of bands with opposite spin chirality produced by the Rashba spin-orbit coupling in asymmetric potentials. Sizable splittings have been hitherto obtained using either heavy elements, where this coupling is intrinsically strong, or large surface electric fields. Here by means of angular resolved photoemission spectroscopy and first-principles calculations, we give evidence of a large Rashba coupling of 0.25 eV Å, leading to a remarkable band splitting up to 0.15 eV with hidden spin-chiral polarization in centrosymmetric BaNiS2. This is explained by a huge staggered crystal field of 1.4 V Å(-1), produced by a gliding plane symmetry, that breaks inversion symmetry at the Ni site. This unexpected result in the absence of heavy elements demonstrates an effective mechanism of Rashba coupling amplification that may foster spin-orbit band engineering.

Stability of graphene edges under electron beam: equilibrium energetics versus dynamic effects.

Electron beam of a transmission electron microscope can be used to alter the morphology of graphene nanoribbons and create atomically sharp edges required for applications of graphene in nanoelectronics. Using density-functional-theory-based simulations, we study the radiation hardness of graphene edges and show that the response of the ribbons to irradiation is not determined by the equilibrium energetics as assumed in previous experiments, but by kinetic effects associated with the dynamics of the edge atoms after impacts of energetic electrons. We report an unexpectedly high stability of armchair edges, comparable to that of pristine graphene, and demonstrate that the electron energy should be below ~50 keV to minimize the knock-on damage.