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Density-functional calculations of the electronic structure and lattice dynamics of superconducting LaOFBiS: Evidence for an electron-phonon interaction near the charge-density-wave instability
We discuss the electronic structure, lattice dynamics and electron-phonon
interaction of newly discovered superconductor LaOFBiS
using density functional based calculations. A strong Fermi surface nesting at
=(,,0) suggests a proximity to charge density wave
instability and leads to imaginary harmonic phonons at this 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
prompting this material to be a conventional
superconductor contrary to structurally similar FeAs materials.Comment: Supplementary Materials is adde
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