Three fold Spin valley intertwined Dirac cone in nonmagnetic Weyl Semimetal Pt₃Sn₂S₂ with the Kagome lattice A theoretical DFT perspective

Recent experimental and theoretical research in Pt₃Sn₂S₂ have opened avenues for restoring Dirac dispersion in layered materials. Inspired by this we conducted first-principles DFT calculations unveiling a novel nonmagnetic metal Pt₃Sn₂S₂ with a robust Dirac dispersion. Under strong SOC and high pressure the Fermi surface topology shifts yielding spin valley intertwined Dirac cones and three fold charge density waves due to inversion symmetry breaking. Thermal conductivity and Seebeck coefficient exhibit an inverse relationship with temperature due to increased phonon collisions attributed to anharmonic phonon phonon interactions via Umklapp processes. Ab initio molecular dynamics and phonon dispersion calculations confirm the dynamic and thermal stability of Pt₃Sn₂S₂ illuminating the origin of its Dirac cone and electronic properties.