The first-principles band theory paradigm has been a key player not only in the process of
discovering new classes of topologically interesting materials, but also for identifying salient …

In the past decade, two-dimensional (2D) transition metal carbides, nitrides, and
carbonitrides (MXenes) have attracted attention and interest from the scientific community …

Group V elemental monolayers including phosphorene are emerging as promising 2D
materials with semiconducting electronic properties. Here, we present the results of first …

Based on first-principles phonon and finite temperature molecular dynamics calculations
including spin-orbit coupling, we showed that free-standing single-layer phases of bismuth …

Formation of topological quantum phase on a conventional semiconductor surface is of both
scientific and technological interest. Here, we demonstrate epitaxial growth of 2D topological …

We explore the formation of single bilayer Sb (111) ultrathin film (Antimonene) on Bi 2 Te 3
and Sb 2 Te 3 substrates for the first time, which is theoretically predicated to be a robust …

Knowledge about chemical functionalization is of fundamental importance to design novel
two-dimensional topological insulators. Despite theoretical predictions of quantum spin Hall …

We report the observation of two signatures of a pressure-induced topological quantum
phase transition in the polar semiconductor BiTeI using x-ray powder diffraction and infrared …

The enhancement of terahertz (THz) radiation is of extreme significance for the realization of
the THz probe and imaging. However, present THz technologies are far from being enough …

We present quasiparticle self-consistent GW (QS GW) calculations of semimetallic bulk Bi.
We go beyond the conventional QS GW method by including the spin-orbit coupling …