AFe2As2 (A = Ca, Sr, Ba, Eu) and SrFe_(2-x)TM_(x)As2 (TM = Mn, Co, Ni): crystal structure, charge doping, magnetism and superconductivity

Abstract

The electronic structure and physical properties of the pnictide compound families $RE$OFeAs ($RE$ = La, Ce, Pr, Nd, Sm), $A$Fe${}_2$As${}_2$ ($A$ = Ca, Sr, Ba, Eu), LiFeAs and FeSe are quite similar. Here, we focus on the members of the $A$Fe${}_2$As${}_2$ family whose sample composition, quality and single crystal growth are better controllable compared to the other systems. Using first principles band structure calculations we focus on understanding the relationship between the crystal structure, charge doping and magnetism in $A$Fe${}_2$As${}_2$ systems. We will elaborate on the tetragonal to orthorhombic structural distortion along with the associated magnetic order and anisotropy, influence of doping on the $A$ site as well as on the Fe site, and the changes in the electronic structure as a function of pressure. Experimentally, we investigate the substitution of Fe in SrFe${}_{2-x}T{M}_x$As${}_2$ by other 3$d$ transition metals, $TM$ = Mn, Co, Ni. In contrast to a partial substitution of Fe by Co or Ni (electron doping) a corresponding Mn partial substitution does not lead to the supression of the antiferromagnetic order or the appearance of superconductivity. Most calculated properties agree well with the measured properties, but several of them are sensitive to the As $z$ position. For a microscopic understanding of the electronic structure of this new family of superconductors this structural feature related to the Fe-As interplay is crucial, but its correct ab initio treatment still remains an open question.

arXiv comment27 pages, single column

References in corpus (23)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Superconductivity at 22 K in Co-doped BaFe2As2 Crystals
• Spin density wave anomaly at 140 K in the ternary iron arsenide BaFe2As2
• Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
• Superconductivity up to 37 K in (A1-xSrx)Fe2As2 with A=K and Cs
• Superconductivity at 27 K in tetragonal FeSe under high pressure
• Pressure induced superconductivity in CaFe${}_2$As${}_2$
• Superconductivity up to 29 K in SrFe2As2 and BaFe2As2 at high pressures
• The challenge of unravelling magnetic properties in LaFeAsO
• Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering
• Superconductivity in Co-doped LaFeAsO
• Lattice and magnetic instabilities in CaFe2As2: A single crystal neutron diffraction study
• Superconductivity in SrFe_(2-x)Co_xAs_2: Internal Doping of the Iron Arsenide Layers
• Structural and magnetic phase transitions in the ternary iron arsenides SrFe2As2 and EuFe2As2
• Magnetic and structural transitions in layered FeAs systems: AFe2As2 versus RFeAsO compounds
• Spin and Lattice Structure of Single Crystal SrFe2As2
• High-Temperature Superconductivity in Eu0.5K0.5Fe2As2
• Antiferromagnetic transition in EuFe${}_2$As${}_2$: A possible parent compound for superconductors
• Different resistivity response to spin density wave and superconductivity at 20 K in $C{a}_{1-x}N{a}_{x}F{e}_{2}A{s}_2$
• Synthesis and Properties of CaFe${}_2$As${}_2$ Single Crystals
• Pressure-induced superconductivity in single crystal CaFe2As2
• Strong coupling between magnetic and structural order parameters in SrFe2As2
• Effect of pressure on the magnetostructural transition in SrFe2As2

Cited by in corpus (67)

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• Superconductivity in Ru substituted BaFe2-xRuxAs2
• Intrinsic Properties of AFe2As2 (A = Ba, Sr) Single Crystal under Highly Hydrostatic Pressure Conditions
• Effects of the magnetic orderings on the dynamical conductivity: optical investigations of EuFe${}_2$As${}_2$ single crystals
• Crystal Growth and Physical Properties of SrCu2As2, SrCu2Sb2 and BaCu2Sb2
• Superconducting and Normal State Properties of APd2As2 (A = Ca, Sr, Ba) Single Crystals
• Superconductivity induced by ruthenium substitution in an iron arsenide: investigation of SrFe2-xRuxAs2 (0 <= x <= 2)
• Microscopic origin of pressure-induced phase transitions in iron-pnictide $AF{e}_{2}A{s}_2$ superconductors: an {ab initio} molecular-dynamics study
• Effects of cobalt doping and three-dimensionality in $BaF{e}_{2}A{s}_2$
• Symmetry preserving lattice collapse in tetragonal SrFe_(2-x)Ru_xAs_2 (x = 0, 0.2) -- a combined experimental and theoretical study
• Antiferromagnetic fluctuations in the normal state of LiFeAs
• Effect of tensile stress on the in-plane resistivity anisotropy in BaFe2As2
• Possible realization of an antiferromagnetic Griffiths phase in Ba[Fe(1-x)Mn(x)](2)As(2)
• Electronic and Thermoelectric Properties of RuIn_{3-x}A_{x} (A = Sn, Zn)
• Electronic structure of BaCu${}_2$As${}_2$ and SrCu${}_2$As${}_2$: sp-band metals
• Identical effects of indirect and direct electron doping of superconducting BaFe2As2 thin films
• Electronic Structure of KFe${}_2$Se${}_2$ from First Principles Calculations
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• Effect of doping and pressure on magnetism and lattice structure of Fe-based superconductors
• Superconductivity without Fe or Ni in the phosphides BaIr2P2 and BaRh2P2
• Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2
• Electronic band structure, Fermi surface, and elastic properties of new 4.2K superconductor SrPtAs from first-principles calculations
• Itinerant Nature of Magnetism in Iron Pnictides: A first principles study
• Pressure and chemical substitution effects in the local atomic structure of BaFe2As2
• Lower critical field and SNS-Andreev spectroscopy of 122-arsenides: Evidence of nodeless superconducting gap
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• Large Miscibility Gap in the Ba(Mn_xFe_{1-x})2As2 System
• High Pressure Synthesis of Indirectly electron-doped 122 Iron Superconductor Sr1-xLaxFe2As2 with a maximum Tc = 22 K
• Density Functional Theory based Electric Field Gradient Database
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• Magnetic and lattice coupling in single-crystal SrFe${}_2$As${}_2$: A neutron scattering study
• Magnetic and lattice coupling in single-crystal SrFe${}_2$As${}_2$: A neutron scattering study
• Stability, structural, elastic and electronic properties of polymorphs of the superconducting disilicide YIr2Si2
• Superconductivity and magnetism in platinum-substituted SrFe2As2 single crystals
• Magnetic Lattice Dynamics of the Oxygen-Free FeAs Pnictides: How Sensitive are Phonons to Magnetic Ordering?
• Magnetic scattering and electron pair breaking by rare-earth-ion substitution in BaFe2As2 epitaxial films
• Electron penetration in the nucleus and its effect on the quadrupole interaction
• Upper critical fields and critical current density of BaFe2(As0.68P0.32)2 single crystal
• Origin of structural and magnetic transitions in BaFe${}_{2-x}$Ru${}_x$As${}_2$ materials
• Magnetism and superconductivity in the layered hexagonal transition metal pnictides
• Emergent electronic structure of CaFe2As2
• Pressure induced Lifshitz transition in ThFeAsN
• Effect of hybridization on structural and magnetic properties of iron-based superconductors
• Electronic structures of doped BaFe${}_2$As${}_2$ materials: virtual crystal approximation versus super-cell approach
• Raman scattering study of spin-density-wave-induced anisotropic electronic properties in AFe2As2 (A=Ca,Eu)
• Thermodynamic evidence for pressure-induced bulk superconductivity in the Fe-As pnictide superconductor CaFe2As2
• Pressure-induced ferromagnetism due to an anisotropic electronic topological transition in Fe1.08Te
• Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study
• Role of Sn impurity on electronic topological transitions in 122 Fe-based superconductors
• Field dependence of the Eu2+ spin relaxation in EuFe(2-x)CoxAs2
• Theoretical investigation of the electronic and magnetic properties of the orthorhombic phase of Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$
• Electronic origin of structural transition in 122 Fe based superconductors
• Enhancement of the upper critical field in codoped iron-arsenic high-temperature superconductors
• Single crystal growth and superconductivity of Ca(Fe1-xCox)2As2
• Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe${}_2$As${}_2$ and Co-doped Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$ seen by angle-resolved photoemission
• Study of the hyperfine fields in the BaFe${}_2$As${}_2$ family and its relation to the magnetic moment
• Miscibility gap and possible intrinsic Griffiths phase in Sr(Fe1-xMnx)2As2 crystals grown by transitional metal arsenide flux
• Superconductivity on the verge of electronic topological transition in Fe based superconductors
• Accurate projected augmented wave datasets for BaFe${}_2$As${}_2$
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