Estimate bond angle dependence of superconducting transition temperature in NaFeAs with the first principle methods

Tieyu Sun, Haitao Huang, Biaolin Peng, Renkui Zheng, Chi Hang Lam, Tao Tang, Yu Wang

Research output: Journal article publicationJournal articleAcademic researchpeer-review


A Green's function method was adopted to estimate the maximum eigenvalue of Eliashberg equation (an indicator of Tc) for NaFeAs with different bond angles. Through calculations the band structure of NaFeAs was obtained. It was found that hole pockets could form at the center of the first Brillion zone in the band structure, which confirmed the existence of superconductivity in NaFeAs. The upper limit of the Fe-As-Fe bond angle for superconductivity was found to be 121° and the highest Tcwould occur at the angle of 108°.
Original languageEnglish
Pages (from-to)12-16
Number of pages5
JournalSolid State Communications
Publication statusPublished - 1 Nov 2016


  • A. NaFeAs
  • A. Superconductor
  • C. Bond angle
  • D. Transition temperature

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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