First-principles study of superconducting Rare-earth doped CaFe2As2

A. Sanna; G. Profeta; S. Massidda; E. K. U. Gross

doi:10.1103/PhysRevB.86.014507

First-principles study of superconducting Rare-earth doped CaFe2As2

Superconductivity 2014-06-26 v1

Authors: A. Sanna , G. Profeta , S. Massidda , E. K. U. Gross

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Abstract

We report a systematic and ab-initio electronic structure calculation of Ca0.75 M0.25 Fe2 As2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experimentally observed structural trends in rare earths-doped CaFe2 As2 compounds are successfully predicted and a complete theoretical description of the pressure induced orthorhombic to collapsed tetragonal transition is given. We demonstrate that the transition pressure is reduced by electron doping and rises linearly with the ionic size of the dopants. We discuss the implications of our description for the realization of a superconducting phase.

Keywords

first-principles study superconductivity rare-earth doped CaFe2As2 electronic structure structural phase transition electron doping

Cite

@article{arxiv.1406.6513,
  title  = {First-principles study of superconducting Rare-earth doped CaFe2As2},
  author = {A. Sanna and G. Profeta and S. Massidda and E. K. U. Gross},
  journal= {arXiv preprint arXiv:1406.6513},
  year   = {2014}
}

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