Density-functional calculations of the electronic structure and lattice dynamics of superconducting LaO${}_{0.5}$F${}_{0.5}$BiS${}_2$: Evidence for an electron-phonon interaction near the charge-density-wave instability

Abstract

We discuss the electronic structure, lattice dynamics and electron-phonon interaction of newly discovered superconductor LaO${}_{0.5}$F${}_{0.5}$BiS${}_2$ using density functional based calculations. A strong Fermi surface nesting at $\mathbf{k}$=($\pi$,$\pi$,0) suggests a proximity to charge density wave instability and leads to imaginary harmonic phonons at this $\mathbf{k}$ point associated with in-plane displacements of S atoms. Total energy analysis resolves only a shallow double-well potential well preventing the appearance of static long-range order. Both harmonic and anharmonic contributions to electron-phonon coupling are evaluated and give a total coupling constant $\lambda \simeq 0.85$ prompting this material to be a conventional superconductor contrary to structurally similar FeAs materials.

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References in corpus (11)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High-temperature superconductivity in iron-based materials
• Competing Orders and Spin-Density-Wave Instability in La(O${}_{1-x}$F${}_x$)FeAs
• Superconductivity in novel BiS2-based layered superconductor LaO1-xFxBiS2
• Novel BiS2-based layered superconductor Bi4O4S3
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• 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
• Pressure Study of BiS2-Based Superconductors Bi4O4S3 and La(O,F)BiS2
• Appearance of superconductivity in new BiS2 based layered LaO0.5F0.5BiS2
• Superconducting and thermoelectric properties of new layered Superconductor Bi4O4S3

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