Ab initio perspective on structural and electronic properties of iron-based superconductors

Daniel Guterding, Steffen Backes, Milan Tomić, Harald O. Jeschke, Roser Valentí

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enormous amount of experimental and theoretical work that identifies these materials as correlated metals with multi-orbital physics, where magnetism, nematicity, and superconductivity are competing phases that appear as a function of pressure and doping. A microscopic understanding of the appearance of these phases is crucial in order to determine the nature of superconductivity in these systems. Here, we review our recent theoretical efforts to describe and understand from first principles the properties of iron pnictides and chalcogenides with special focus on (i) pressure dependence, (ii) effects of electronic correlation, and (iii) origin of magnetism and superconductivity.

Original languageEnglish
Article number1600164
JournalPhysica Status Solidi (B) Basic Research
Issue number1
Publication statusPublished - Jan 1 2017
Externally publishedYes


  • Dynamical mean-field theory
  • density functional theory calculations
  • iron pnictides
  • iron selenide
  • superconductivity

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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