Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe2As2 and BaFe2As2

Abstract

We present uniaxial pressure structural relaxations for CaFe2As2 and BaFe2Ase2 within density functional theory and compare them with calculations under hydrostatic pressure conditions as well as available experimental results. We find that CaFe2As2 shows a unique phase transition from a magnetic orthorhombic phase to a nonmagnetic collapsed tetragonal phase for both pressure conditions and no indication of a tetragonal phase is observed at intermediate uniaxial pressures. In contrast, BaFe2As2 shows for both pressure conditions two phase transitions from a magnetic orthorhombic to a collapsed tetragonal phase through an intermediate nonmagnetic tetragonal phase. We find that the critical transition pressures under uniaxial conditions are much lower than those under hydrostatic conditions manifesting the high sensitivity of the systems to uniaxial stress. We discuss the origin of this sensitivity and its relation to superconductivity.

5 pages, 4 figures

References in corpus (13)

• High-temperature superconductivity in iron-based materials
• Pressure induced superconductivity in CaFe${}_2$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
• The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide
• Spin fluctuations and superconductivity in a 3D tight-binding model for 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
• Superconductivity coexisting with phase-separated static magnetic order in (Ba,K)Fe${}_2$As${}_2$, (Sr,Na)Fe${}_2$As${}_2$ and CaFe${}_2$As${}_2$
• Extremely high sensitivity to uniaxial stress in pressure induced superconductivity of BaFe2As2
• Topological change of the Fermi surface in ternary iron-pnictides with reduced c/a ratio: A dHvA study of CaFe2P2
• Microscopic origin of pressure-induced phase transitions in iron-pnictide $AF{e}_{2}A{s}_2$ superconductors: an {ab initio} molecular-dynamics study
• Pressure and chemical substitution effects in the local atomic structure of BaFe2As2

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