First-principles study of rare-earth-doped superconducting CaFe2As2

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

doi:10.1103/PhysRevB.86.014507

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First-principles study of rare-earth-doped superconducting CaFe2As2

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

DOI 10.1103/PhysRevB.86.014507 · Physical Review B

T1

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Abstract

We report a systematic and ab initio electronic structure calculation of Ca0.75M0.25Fe2As2 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 CaFe2As2 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.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Ca1-xPrxFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
Ca0.67Sr0.33Fe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown