Related papers: First-principles study of native point defects in …
In this paper we present detailed study of the density of states near defects in Bi$_2$Se$_3$. In particular, we present data on the commonly found triangular defects in this system. While we do not find any measurable quasiparticle…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
We report a combined microscopy and spectroscopy study of Au deposited on the Bi2Se3(0001) single crystal surface. At room temperature Au forms islands, according to the Volmer-Weber growth mode. Upon annealing to 100{\deg} C the Au…
We propose a general theory on the standing waves (quasiparticle interference pattern) caused by the scattering of surface states off step edges in topological insulators, in which the extremal points on the constant energy contour of…
Topological insulators are characterized by the existence of band inversion and the possibility of the realization of surface states. Doping with a magnetic atom, which is a source of the time-reversal symmetry breaking, can lead to…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Using scanning tunneling spectroscopy we have studied the effects of nitrogen gas exposure on the bismuth selenide density of states. We observe a shift in the Dirac point which is qualitatively consistent with theoretical modeling of…
We present a first-principles study of defect formation and electronic structure of erbium (Er)-doped yttria (Y$_2$O$_3$). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow linewidth…
We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
Recent theoretical calculations and photoemission spectroscopy measurements on the bulk Bi2Se3 material show that it is a three-dimensional topological insulator possessing conductive surface states with nondegenerate spins, attractive for…
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant…
Topologically protected surface states have garnered significant attention due to their robustness against perturbations and potential applications in optoelectronics. Bi2 Bi2Se3 is a topological semimetal composed of a 2D bismuthene sheet…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity,…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
The search for unconventional superconductivity has been focused on materials with strong spin-orbit coupling and unique crystal lattices. Doped bismuth selenide (Bi$_2$Se$_3$) is a strong candidate given the topological insulator nature of…
MnBi2Te4 is a versatile platform for exploring diverse topological quantum states, yet its potential is hampered by intrinsic antisite defects. While Sb substitution has been employed to tune the Fermi level towards the charge neutral…