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The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials…
Dirac and Weyl semimetals with linearly crossing bands are the focus of much recent interest in condensed matter physics. Although they host fascinating phenomena, their physics can be understood in terms of weakly interacting electrons. In…
We present an infrared spectroscopy study of ZrTe$_5$, which confirms a recent theoretical proposal that this material exhibits a temperature-driven topological quantum phase transition from a weak to a strong topological insulating state…
Dirac semimetals host bulk band-touching Dirac points and a surface Fermi loop. We develop a theory of superconducting Dirac semimetals. Establishing a relation between the Dirac points and the surface Fermi loop, we clarify how the…
Electrons in materials with linear dispersion behave as massless Weyl- or Dirac-quasiparticles, and continue to intrigue physicists due to their close resemblance to elusive ultra-relativistic particles as well as their potential for future…
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
Having been extensively studied during last decades in the fields of thermoelectics and ionic conductors, the $\alpha $ phase of Cu$_{2}$Se with antfluoride crystal structure has recently emerged as a topological zero-gap semimetal with a…
Topological insulators (TIs) are a new class of matter characterized by the unique electronic properties of an insulating bulk and metallic boundaries arising from non-trivial bulk band topology. While the surfaces of TIs have been well…
Magnetic impurities provide a route toward increasing functionality in electronic materials, often enabling new device concepts and architectures. In the case of topological semimetals, dilute magnetic doping presents a particularly…
We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. This hypothetical compound is found to possess higher bulk…
The peculiar band structure of semimetals exhibiting Dirac and Weyl crossings can lead to spectacular electronic properties such as large mobilities accompanied by extremely high magnetoresistance. In particular, two closely neighbouring…
Ultrathin films of topological Dirac semimetal, Na$_3$Bi, has recently been revealed as an unusual electronic materials with field-tunable topological phases. Here we investigate the electronic and transport properties of ultrathin Na$_3$Bi…
Topological semimetals are a frontier of quantum materials. In multi-band electronic systems, topological band-crossings can form closed curves, known as nodal lines. In the presence of spin-orbit coupling and/or symmetry-breaking…
The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…
Multilayer (TiO$_2$)$_m$/(VO$_2$)$_n$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) show a metal-insulator transition with respect to the VO$_2$ layer thickness in first principles calculations. For $n$ $\geq$ 5…
Motivated by recent experimental observation of an hydrostatic pressure induced transition from semiconductor to semimetal in black phosphorus [Chen et al. in arXiv:1504.00125], we present the first principles calculation on the pressure…
We report the electronic band structures and concomitant Fermi surfaces for a family of exfoliable tetradymite compounds with the formula $T_2$$Ch_2$$Pn$, obtained as a modification to the well-known topological insulator binaries…
A heavy-mass electron state is realized in a doped valence bond solid (Ti1-xVx)2O3. In this system, itinerant holes mediate the mainly ferromagnetic RKKY interaction between the localized magnetic moments and become readily spin-polarized…
Recent theoretical studies employing density-functional theory have predicted BaBiO$_{3}$ (when doped with electrons) and YBiO$_{3}$ to become a topological insulator (TI) with a large topological gap (~ 0.7 eV). This, together with the…
We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…