First-principles study of superconducting Rare-earth doped CaFe2As2

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.

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Cited by in corpus (2)

• Structural origin of the anomalous temperature dependence of the local magnetic moments in the CaFe${}_2$As${}_2$ family of materials
• Role of electron-electron interactions in the charge dynamics of rare-earth-doped CaFe2As2