Iron-based superconductors represent an interesting class of superconducting materials in which the fundamental interest is well supported by the technological one. Along this line, the experimental research of new materials exhibiting better superconducting properties is always active with new and different members of this family continuosly discovered.
In addition, the theoretical and computational description of the structural, electronic, magnetic and superconducting properties of iron-based superconductors, have helped the comprehension of many different mechanisms at the origin of the superconducting instability.
In this talk, we present first-principles density functional theory predictions of physical properties of new iron-based materials, briefly describing new theoretical and computational methodologies.
We demonstrate how many different material specific properties can be accessed ranging from structural, electronic and magnetic properties, which can be correlated with the appearence of a possible superconducting phase.
We present results for a recently discovered new chalcogenides and 122 iron-pnictides.
Where possible, the comparison with experimental results will highligth the validity of the computational results and give solid basis for the theoretical prediction of new superconducting compounds.