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.

References in corpus (20)

• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Superconductivity in Iron Compounds
• High-temperature superconductivity in iron-based materials
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Determination of the phase diagram of the electron doped superconductor Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$
• Superconductivity up to 29 K in SrFe2As2 and BaFe2As2 at high pressures
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Similarities between structural distortions under pressure and chemical doping in superconducting BaFe2As2
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Complete pressure dependent phase diagrams for SrFe2As2 and BaFe2As2
• The Absence of Superconductivity in Single Phase CaFe2As2 under Hydrostatic Pressure
• Lattice collapse and quenching of magnetism in CaFe2As2 under pressure: A single crystal neutron and x-ray diffraction investigation
• Structural collapse and superconductivity in rare earth-doped CaFe2As2
• The Unusual Superconducting State at 49 K in Electron-Doped CaFe2As2 at Ambient
• High Pressure Studies on Fe-Pnictide Superconductors
• Suppression of antiferromagnetic spin fluctuations in the collapsed tetragonal phase of CaFe2As2
• Evidence from neutron diffraction for superconductivity in the stabilized tetragonal phase of CaFe2As2 under uniaxial pressure
• Synthesis and properties of La-doped CaFe2As2 single crystals with Tc = 42.7 K
• The suppression of magnetism and the development of superconductivity within the collapsed tetragonal phase of Ca0.67Sr0.33Fe2As2 at high pressure
• Transport properties and anisotropy in rare earth doped CaFe2As2 single crystals with Tc above 40 K

Cited by in corpus (5)

• Dramatic Changes in the Electronic Structure Upon Transition to the Collapsed Tetragonal Phase in CaFe2As2
• Structural origin of the anomalous temperature dependence of the local magnetic moments in the CaFe${}_2$As${}_2$ family of materials
• Emergent electronic structure of CaFe2As2
• Fermi-surface topological phase transition and horizontal order-parameter nodes in CaFe${}_2$As${}_2$ under pressure
• Role of electron-electron interactions in the charge dynamics of rare-earth-doped CaFe2As2