Related papers: Jacutingaite-family: a class of topological materi…
Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt$_2$HgSe$_3$), a naturally-occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall…
Topological phases of electronic systems often coexist in a material, well-known examples being systems which are both strong and weak topological insulators. More recently, a number of materials have been found to have the topological…
Fundamental research and technological applications of topological insulators are hindered by the rarity of materials exhibiting a robust topologically non-trivial phase, especially in two dimensions. Here, by means of extensive…
Recently monolayer jacutingaite (Pt2HgSe3), a naturally occurring exfoliable mineral, discovered in Brazil in 2008, has been theoretically predicted as a candidate quantum spin Hall system with a 0.5 eV band gap, while the bulk form is one…
Monolayer-jacutingaite (Pt2HgSe3) has been predicted to be the first large-gap Kane-Mele quantum spin Hall insulator. Materials in the jacutingaite family undergo topological phase transitions (TPTs), i.e., from a topologically non-trivial…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
Saddle-point van Hove singularities in the topological surface states are interesting because they can provide a new pathway for accessing exotic correlated phenomena in topological materials. Here, based on first-principles calculations…
A new class of three-dimensional topological insulator, ternary rare earth chalcogenides, is theoretically investigated with ab initio calculations. Based on both bulk band structure analysis and the direct calculation of topological…
The earth's crust and outer space are rich sources of technologically relevant materials which have found application in a wide range of fields. Well-established examples are diamond, one of the hardest known materials, or graphite as a…
Quantum spin Hall insulators are a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. In the presence of time-reversal symmetry, $\mathbb{Z}_2$ topological order distinguishes…
Quantum spin Hall (QSH) insulators are materials that feature an insulating bulk and host edge states protected by time-reversal symmetry. The helical locking of spin and momentum in these states suppresses backscattering of charge…
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of…
A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co$_3$Mn$_2$Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The…
The structure of MX3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common…
Initiated by the discovery of topological insulators, topologically non-trivial materials have attracted immense interest in the physics community in the past decade. One of the latest additions to the field, the material class of…
The Mn-Bi-Te family displaying magnetism and non-trivial topological properties has received extensive attention. Here, we predict that the antiferromagnetic structure of Mn$_{3}$Bi$_{2}$Te$_{6}$ with three MnTe layers is energetically…
Numerous contemporary investigations in condensed matter physics are devoted to high temperature (high-$T_c$ ) cuprate superconductors. Despite its unique effulgence among research subjects, the enigma of the high-$T_c$ mechanism still…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
We study free, capped and encapsulated bilayer jacutingaite Pt$_2$HgSe$_3$ from first principles. While the free standing bilayer is a large gap trivial insulator, we find that the encapsulated structure has a small trivial gap due to the…
The prediction of high $T_c$ superconductivity in layers of LaNiO$_3$ through orbital engineering has led to extensive research efforts over the last fifteen years. During this period, a plethora of thin films and heterostructures based…