DFT calculations indicate SOC opens a 0.475 eV quasi-direct gap in p-PbS2, keeps p-GeS2 metallic, and renders p-SiS2 unstable.
Falcon: fast active learning for machine learning potentials in atomistic and ab initio molecular dynamics simulations.npj Computational Materials, 12 (1):1, 2026
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb)
DFT calculations indicate SOC opens a 0.475 eV quasi-direct gap in p-PbS2, keeps p-GeS2 metallic, and renders p-SiS2 unstable.