Point and complex defects in monolayer PdSe2 : Evolution of electronic structure and emergence of magnetism

Topological bands in the PdSe2 pentagonal monolayer

“…The band structure of monolayer PdSe 2 has been extensively studied in previous literature. 18,29–33,43 As indicated above, we have also carried out an extensive investigation of its electronic properties by employing several exchange–correlation functionals, detailed in Appendix A. We confirm the robustness of the nontrivial topology found for this material.…”

“…On the theoretical side, several works have analyzed the physical properties of the material in its monolayer and multilayer forms. [29][30][31][32][33] Among these theoretical accounts the band connectivity and the symmetryrelated properties of the electronic structure have not been studied in detail for monolayer PdSe 2 ; we address this issue in this work. Using the theory of symmetry indicators along with first-principles calculations, we identify that the lowest conduction bands of monolayer PdSe 2 realize a topologically nontrivial phase.…”

Effects of vacancy defects on the magnetic properties of vanadium diselenide monolayers: a first principle investigation

“…Additionally, the expression μ V + 2 μ Se = μ VSe 2 holds true for the chemical potentials of the species. Hence, the ranges of allowed values for the V and Se chemical potentials are: E VSe 2 − 2 E Se ≤ μ V ≤ E V and 35,36 ½ E VSe 2 − ½ E V ≤ μ Se ≤ E Se …”

Topological bands in monolayer PdSe$_2$

“…Also, good electrical transport [10], optical [11][12][13][14] and thermoelectric properties [15] have been experimentally reported. On the theoretical side, several works have analyzed the physical properties of the material in its monolayer and multilayer form [16][17][18][19][20]. Among these theoretical accounts the band connectivity and the symmetry-related properties of the electronic structure has not been studied in detail for monolayer PdSe 2 ; we address this issue in this work.…”

“…Electronic band structure and symmetry indicators -The band structure of monolayer PdSe 2 has been extensively studied in previous works [5,[16][17][18][19][20]. Here we focus on the band connectivity an associated topological properties of the low energy bands around the Fermi level.…”