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Pressure not only provides a powerful way to tune the crystal structure of transition metal dichalcogenides (TMDCs) but also promotes the discovery of exotic electronic states and intriguing phenomena. Structural transitions from the quasi-two-dimensional layered orthorhombic phase to three-dimensional cubic pyrite phase, metallization, and superconductivity under high pressure have been observed experimentally in TMDCs materials PdS2 and PdSe2. Here, we report a theoretical prediction of the pressure-induced evolutions of crystal structure and electronic structure of PdSSe, an isomorphous intermediate material of the orthorhombic PdS2 and PdSe2. A series of pressure-induced structural phase transitions from the layered orthorhombic structure into an intermediate phase, then to a cubic phase are revealed. The intermediate phase features the same structure symmetry as the ambient orthorhombic phase, except for drastic collapsed interlayer distances and striking changes of the coordination polyhedron. Furthermore, the structural phase transitions are accompanied by electronic structure variations from semiconductor to semimetal, which are attributed to bandwidth broaden and orbital-selective mechanisms. Especially, the cubic phase PdSSe is distinct from the cubic PdS2 and PdSe2 materials by breaking inversion and mirror-plane symmetries, but showing similar superconductivity under high pressure, which is originated from strong electron-phonon coupling interactions concomitant with topologically nontrivial Weyl and high-fold Fermions. The intricate interplay between lattice, charge, and orbital degrees of freedom as well as the topologically nontrivial states in these compounds will further stimulate wide interest to explore the exotic physics of the TMDCs materials., Comment: 21 pages main text, 6 figures,and Supplemental Material including 12 figures

Charge-density-wave (CDW) instability and pressure-induced superconductivity in bulk 1T-NbS2 are predicted theoretically by first-principles calculations. We reveal a CDW instability towards the formation of a stable commensurate CDW order, resulting in a sqart(13)*sqart(13) structural reconstruction featured with star-of-David clusters. The CDW phase exhibits one-dimensional metallic behavior with in-plane flat-band characteristics, and coexists with an orbital-density-wave order predominantly contributed by 4d_(z^2-r^2 ) orbital from the inner Nb atoms of the star-of-David cluster. By doubling the cell of the CCDW phase along the layer stacking direction, a metal-insulator transition may be realized in the CDW phase in case the interlayer antiferromagnetic ordering and Coulomb correlation effect have been considered simultaneously. Bare electron susceptibility, phonon linewidth and electron-phonon coupling calculations suggest that the CDW instability is driven by softened phonon modes due to the strong electron-phonon coupling interactions. CDW order can be suppressed by pressure, concomitant with appearance of superconductivity. Our theoretical predictions call for experimental investigations to further clarify the transport and magnetic properties of 1T-NbS2. Furthermore, it would also be very interesting to explore the possibility to realize the CDW order coexisting with the superconductivity in bulk 1T-NbS2., Comment: 24 pages,9 figures +supplemental material,submitted to PRB

Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination of the Pd ions plays crucial roles in the structural transition, electronic structure and transport properties of PdS2. An interesting ferroelastic phase transition with lattice reorientation is revealed under uniaxial compressive stress, which originates from the bond reconstructions of the unusual PdS4 square-planar coordination. By contrast, the layered structure transforms to 3D cubic pyrite-type structure under hydrostatic pressure. In contrast to the experimental proposed coexistence of layered PdS2-type structure with cubic pyrite-type structure at intermediate pressure range, we predict that the compression-induced intermediate phase showing the same structural symmetry with the ambient phase, except of sharply contracted interlayer-distances. The coordination environments of the Pd ions have changed from square-planar to distorted octahedra in the intermediate phase, which results in the bandwidth broaden and orbital-selective metallization. In addition, the superconductivity comes from the cubic pyrite-type structure protected topological nodal-line states. The strong correlations between structural transition, electronic structure and transport properties in PdS2 provide a platform to study the fundamental physics of the interplay between crystal structure and transport behavior, and the competition between diverse phases., Comment: 40pages,20figures

Using constrained-path quantum Monte Carlo method, we systematically study the Hubbard model on AA-stacked honeycomb lattices with electric field. Our simulation demonstrates a dominant chiral d+id wave pairing induced by the electric field at half filling. In particular, as the on-site Coulomb interaction increases, the effective pairing correlation of chiral d+id superconducting state exhibits increasing behavior. We attribute the electric field induced d+id superconductivity to an increased density of states near the Fermi energy and an suppressed antiferromagnetic spin correlation after turning on the electric field. Our results strongly suggest the AA-stacked graphene system with electric field is a good candidate for chiral d+id superconductors.

To understand the interplay between nematic fluctuation and superconductivity in iron-based superconductors, we performed a systematic study of the realistic two-orbital Hubbard model by using the constrained-path quantum Monte Carlo method. Our numerical results showed that the on-site nematic interaction induces a strong enhancement of nematic fluctuations at various momentums, especially at ($\pi$,$\pi$). Simultaneously, it was found that the on-site nematic interaction suppresses the ($\pi$,0)/(0,$\pi$) antiferromagnetic order and long-range electron pairing correlations for dominant pairing channels in iron-based superconductors. Our findings suggest that nematic fluctuation seems to compete with superconductivity in iron-based superconductors., Comment: 6 figures