Electron-phonon superconductivity near charge-density-wave instability in LaO0.5F0.5BiS2: Density-functional calculations

2012/08/31 by Xiangang Wan, Hang‐Chen Ding, Hang-Chen Ding +3 · 147 citations
Chemistry · Materials Science · Physics and Astronomy · #Anharmonicity #Charge density wave #Condensed matter physics #Electronic and Structural Properties of Oxides #Fermi surface #Inorganic Chemistry and Materials #Instability #Iron-based superconductors research #Lattice (music) #Phonon #Physics #Quantum mechanics #Superconductivity #cond-mat.mtrl-sci #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevb.87.115124

published in Physical Review B 87(11) (American Physical Society) · Supplementary Materials is added

arxiv created 2012/10/12 · openalex publication_date 2013/03/18 · arxiv updated 2015/03/20 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We discuss the electronic structure, lattice dynamics, and electron-phonon interaction of the newly discovered superconductor LaO_0.5F_0.5BiS₂ using density-functional-based calculations. A strong Fermi surface nesting at k=(\ensuremathπ,\ensuremathπ,0) suggests a proximity to charge-density-wave instability and leads to imaginary harmonic phonons at this 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 \ensuremathλ\ensuremath≃0.85, prompting this material to be a conventional superconductor contrary to structurally similar FeAs materials.

Citations

• Phonons and related crystal properties from density-functional perturbation theory
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaFeAsO
• Generalized Gradient Approximation Made Simple
• Competing orders and spin-density-wave instability in La(O 1−x F x )FeAs
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• High-temperature superconductivity in iron-based materials

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