Fermi surface and effective masses in photoemission response of the \boldmath \ce{(Ba$_{1-x}$K$_{x}$)Fe2As2} \unboldmath superconductor

The angle-resolved photoemission spectra of the superconductor \ce{(Ba$_{1-x}$K$_{x}$)Fe2As2} have been investigated accounting coherently for spin-orbit coupling, disorder and electron correlation effects in the valence bands combined with final state, matrix element and surface effects. Our results explain the previously obscured origins of all salient features of the ARPES response of this paradigm pnictide compound and reveal the origin of the Lifshitz transition. Comparison of calculated ARPES spectra with the underlying DMFT band structure shows an important impact of final state effects, which results for three-dimensional states in a deviation of the ARPES spectra from the true spectral function. In particular the apparent effective mass enhancement seen in the ARPES response is not an entirely intrinsic property of the quasiparticle valence bands but may have a significant extrinsic contribution from the photoemission process and thus differ from its true value. Because this effect is more pronounced for low photoexcitation energies, soft-X-ray ARPES delivers more accurate values of the mass enhancement due to a sharp definition of the 3D electron momentum.

[1]  A. Taleb-Ibrahimi,et al.  ARPES view of orbitally resolved quasiparticle lifetimes in iron pnictides , 2016, 1602.07986.

[2]  H. Ebert,et al.  Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe2As2 and Co-doped Ba(Fe1-xCox)(2)As-2 as seen by angle-resolved photoemission , 2016, 1602.05027.

[3]  P. Blaha,et al.  Fermi Surface of Three-Dimensional La(1-x)Sr(x)MnO3 Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance. , 2015, Physical review letters.

[4]  Timur K. Kim,et al.  Direct observation of spin–orbit coupling in iron-based superconductors , 2014, Nature Physics.

[5]  H. Ebert,et al.  Theoretical investigation of the electronic and magnetic properties of the orthorhombic phase ofBa(Fe1−xCox)2As2 , 2014, 1409.3099.

[6]  R. Valentí,et al.  Electronic structure and de Haas–van Alphen frequencies in KFe2As2 within LDA+DMFT , 2014, 1403.6993.

[7]  Timur K. Kim,et al.  Strong electron pairing at the iron 3d(xz) (yz) orbitals in hole-doped BaFe2As2 superconductors revealed by angle-resolved photoemission spectroscopy , 2014 .

[8]  A. Bostwick,et al.  Consequences of Broken Translational Symmetry in FeSexTe1-x , 2014 .

[9]  H. Ebert,et al.  Exceptional behavior of d-like surface resonances on W(110): the one-step model in its density matrix formulation , 2014 .

[10]  G. Kotliar,et al.  Spin dynamics and orbital-antiphase pairing symmetry in iron-based superconductors , 2013, Nature Physics.

[11]  T. Qian,et al.  Possible nodal superconducting gap emerging at the Lifshitz transition in heavily hole-doped Ba0.1K0.9Fe2As2 , 2013, 1308.3888.

[12]  H. Ebert,et al.  Correlation effects in magnetic materials: An ab initio investigation on electronic structure and spectroscopy , 2013 .

[13]  M. Casula,et al.  Large temperature dependence of the number of carriers in co-doped BaFe(2)As(2). , 2013, Physical review letters.

[14]  P. Hirschfeld,et al.  Effects of disordered Ru substitution in BaFe2As2: possible realization of superdiffusion in real materials. , 2012, Physical Review Letters.

[15]  T. Qian,et al.  Electronic band structure of BaCo$_{2}$As$_2$: a fully-doped ferropnictide with reduced electronic correlations , 2012, 1210.5576.

[16]  G. Kotliar,et al.  Many-body effects in iron pnictides and chalcogenides: nonlocal versus dynamic origin of effective masses. , 2012, Physical review letters.

[17]  R. Valentí,et al.  Fermi surface topology of LaFePO and LiFeP. , 2012, Physical Review Letters.

[18]  M. Matsunami,et al.  Three-dimensional electronic structure and interband nesting in the stoichiometric superconductor LiFeAs , 2012 .

[19]  X. Dai,et al.  Orbital characters determined from Fermi surface intensity patterns using angle-resolved photoemission spectroscopy , 2012, 1201.3655.

[20]  Chia-Hui Lin,et al.  Do transition-metal substitutions dope carriers in iron-based superconductors? , 2011, Physical review letters.

[21]  Harald O. Jeschke,et al.  LDA + DMFT study of the effects of correlation in LiFeAs , 2011, 1111.1620.

[22]  A. Millis,et al.  Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2 , 2011, Nature Physics.

[23]  Ján Minár,et al.  Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications , 2011 .

[24]  T. Berlijn,et al.  One-Fe versus two-Fe Brillouin zone of Fe-based superconductors: creation of the electron pockets by translational symmetry breaking. , 2011, Physical review letters.

[25]  J. Minár Correlation effects in transition metals and their alloys studied using the fully self-consistent KKR-based LSDA + DMFT scheme , 2011 .

[26]  Timur K. Kim,et al.  Propeller-Like Low Temperature Fermi Surface of Ba1-xKxFe2As2 from Magnetotransport and Photoemission Measurements , 2011 .

[27]  T. Qian,et al.  Universality of superconducting gaps in overdoped Ba0.3K0.7Fe2As2 observed by angle-resolved photoemission spectroscopy , 2010, 1009.4236.

[28]  G. Kotliar,et al.  Magnetism and charge dynamics in iron pnictides , 2010, 1007.2867.

[29]  A. Bostwick,et al.  Evidence for a Lifshitz transition in electron-doped iron arsenic superconductors at the onset of superconductivity , 2010 .

[30]  A. Georges,et al.  Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO , 2009, 0906.3735.

[31]  R. Arita,et al.  Pnictogen height as a possible switch between high- T c nodeless and low- T c nodal pairings in the iron-based superconductors , 2009, 0904.2612.

[32]  A. Amato,et al.  Momentum-resolved superconducting gap in the bulk of Ba1−xKxFe2As2 from combined ARPES and μSR measurements , 2009, 0903.4362.

[33]  M. Knupfer,et al.  Momentum dependence of the superconducting gap in Ba_{1-x}K_{x}Fe_{2}As_{2} , 2008, 0809.4455.

[34]  M. Knupfer,et al.  (π, π) electronic order in iron arsenide superconductors , 2008, Nature.

[35]  M. Johannes,et al.  A key role for unusual spin dynamics in ferropnictides , 2008, 0807.3737.

[36]  David J. Singh,et al.  Problems with reconciling density functional theory calculations with experiment in ferropnictides , 2008 .

[37]  M. Johannes,et al.  Unconventional superconductivity with a sign reversal in the order parameter of LaFeAsO1-xFx. , 2008, Physical review letters.

[38]  Marcus Tegel,et al.  Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2. , 2008, Physical review letters.

[39]  D. Johrendt,et al.  Spin-density-wave anomaly at 140 K in the ternary iron arsenide BaFe 2 As 2 , 2008, 0805.4021.

[40]  D. Browne,et al.  Final state effects in photoemission studies of Fermi surfaces , 2007 .

[41]  V. Strocov Intrinsic accuracy in 3-dimensional photoemission band mapping , 2002, cond-mat/0210404.