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Based on first-principles simulations and calculations, we explore theevolution of crystal structure, electronic structure and transport propertiesof quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. Thecoordination of the Pd ions plays crucial roles in the structural transition,electronic structure and transport properties of PdS2. An interestingferroelastic phase transition with lattice reorientation is revealed underuniaxial compressive stress, which originates from the bond reconstructions ofthe unusual PdS4 square-planar coordination. By contrast, the layered structuretransforms to 3D cubic pyrite-type structure under hydrostatic pressure. Incontrast to the experimental proposed coexistence of layered PdS2-typestructure with cubic pyrite-type structure at intermediate pressure range, wepredict that the compression-induced intermediate phase showing the samestructural symmetry with the ambient phase, except of sharply contractedinterlayer-distances. The coordination environments of the Pd ions have changedfrom square-planar to distorted octahedra in the intermediate phase, whichresults in the bandwidth broaden and orbital-selective metallization. Inaddition, the superconductivity comes from the cubic pyrite-type structureprotected topological nodal-line states. The strong correlations betweenstructural transition, electronic structure and transport properties in PdS2provide a platform to study the fundamental physics of the interplay betweencrystal structure and transport behavior, and the competition between diversephases.

Structural transition, metallization and superconductivity in quasi 2D layered PdS$_2$ under compression