Strong bilayer coupling induced by the symmetry breaking in the monoclinic phase of BiS${}_2$-based superconductors

Abstract

We perform first-principles band structure calculations for the tetragonal and monoclinic structures of LaO${}_{0.5}$F${}_{0.5}$BiS${}_2$. We find that the Bi $6p_{x,y}$ bands on two BiS${}_2$ layers exhibit a sizable splitting at the X = ($\pi$, 0, 0) and several other \textbf{k}-points for the monoclinic structure. We show that this feature originates from the inter-BiS${}_2$ layer coupling strongly enhanced by the symmetry breaking of the crystal structure. The Fermi surface also shows a large splitting and becomes anisotropic with respect to the $k_x$ and $k_y$ directions in the monoclinic structure, whereas it remains almost flat with respect to the $k_z$ direction.

10 pages, 7 figures

References in corpus (10)

• Superconductivity Appears in the Vicinity of an Insulating-Like Behavior in CeO${}_{1-x}$F${}_x$BiS${}_2$
• Minimal electronic models for superconducting BiS${}_2$ layers
• On the multi-orbital band structure and itinerant magnetism of iron-based superconductors
• Two-Dimensional Valley Electrons and Excitons in Noncentrosymmetric 3R MoS${}_2$
• Pressure-enhanced superconductivity in Eu${}_3$Bi${}_2$S${}_4$F${}_4$
• Unconventional Superconductivity in electron-doped layered metal nitride halides $M$N$X$ ($M$ = Ti, Zr, Hf; $X$ = Cl, Br, I)
• Fermi surfaces and orbital polarization in superconducting CeO${}_{0.5}$F${}_{0.5}$BiS${}_2$ revealed by angle-resolved photoemission spectroscopy
• Theoretical aspects of the study on the new bismuth chalcogenide based superconductors
• Pressure Tuned Enhancement of Superconductivity and Change of Ground State Properties in LaO0.5F0.5BiSe2 Single Crystals
• Pressure-induced phase transition for single crystalline LaO0.5F0.5BiSe2

Cited by in corpus (10)

• Material Development and Physical Properties of BiS2-Based Layered Compounds
• Interference of the Bloch phase in layered materials with stacking shifts
• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• Pressure-induced Insulator to Metal Transition of Mixed Valence Compound Ce(O,F)SbS${}_2$
• Possible pairing mechanism switching driven by structural symmetry breaking in BiS2-based layered superconductors
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• First-principles study of defect formation energies in LaO$X$S${}_2$ ($X=$ Sb, Bi)
• Direct Observation of an Incommensurate Charge Density Wave in the BiS2-based Superconductor NdO1-xFxBiS2
• High-pressure effects on superconducting properties and crystal structure of Bi-based layered superconductor La2O2Bi3Ag0.6Sn0.4S6
• Pb Substitution Effects on Lattice and Electronic System of the BiS2-based Superconductors La(O F)BiS2