Towards a quantitative description of tunneling conductance of superconductors: Application to LiFeAs

Kreisel, A.; Nelson, R.; Berlijn, T.; Ku, W.; Aluru, Ramakrishna; Chi, Shun; Zhou, Haibiao; Singh, Udai Raj; Wahl, Peter; Liang, Ruixing; Hardy, Walter N.; Bonn, D. A.; Hirschfeld, P. J.; Andersen, Brian M.

doi:10.1103/PhysRevB.94.224518

Title: Towards a quantitative description of tunneling conductance of superconductors: Application to LiFeAs

Journal Article · Tue Dec 27 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.224518· OSTI ID:1393903

Kreisel, A. ^[1]; Nelson, R. ^[2]; Berlijn, T. ^[3]; Ku, W. ^[4]; Aluru, Ramakrishna ^[5]; Chi, Shun ^[6]; Zhou, Haibiao ^[7]; Singh, Udai Raj ^[8]; Wahl, Peter ^[5]; Liang, Ruixing ^[6]; Hardy, Walter N. ^[6]; Bonn, D. A. ^[6]; Hirschfeld, P. J. ^[9]; Andersen, Brian M. ^[10]

Univ. of Copenhagen (Denmark). The Niels Bohr Inst.; Univ. of Leipzig (Germany). Inst. for Theoretical Physics
RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences, Computer Science and Mathematics Division
Shanghai Jiao Tong Univ. (China). T.D. Lee Inst., Dept. of Physics and Astronomy
Max Planck Inst. for Solid State Research, Stuttgart (Germany); Univ. of Saint Andrews, Scotland (United Kingdom). School of Physics and Astronomy
Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Physics and Astronomy, Quantum Matter Inst.
Univ. of Saint Andrews, Scotland (United Kingdom). School of Physics and Astronomy
Max Planck Inst. for Solid State Research, Stuttgart (Germany)
Univ. of Florida, Gainesville, FL (United States). Dept. of Physics
Univ. of Copenhagen (Denmark). The Niels Bohr Inst.

Since the discovery of iron-based superconductors, a number of theories have been put forward to explain the qualitative origin of pairing, but there have been few attempts to make quantitative, material-specific comparisons to experimental results. The spin-fluctuation theory of electronic pairing, based on first-principles electronic structure calculations, makes predictions for the superconducting gap. Within the same framework, the surface wave functions may also be calculated, allowing, e.g., for detailed comparisons between theoretical results and measured scanning tunneling topographs and spectra. We present such a comparison between theory and experiment on the Fe-based superconductor LiFeAs. Our results for the homogeneous surface as well as impurity states are presented as a benchmark test of the theory. For the homogeneous system, we argue that the maxima of topographic image intensity may be located at positions above either the As or Li atoms, depending on tip height and the setpoint current of the measurement. We further report the experimental observation of transitions between As- and Li-registered lattices as functions of both tip height and setpoint bias, in agreement with this prediction. Next, we give a detailed comparison between the simulated scanning tunneling microscopy images of transition-metal defects with experiment. Finally, we discuss possible extensions of the current framework to obtain a theory with true predictive power for scanning tunneling microscopy in Fe-based systems.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; 1407502

OSTI ID:: 1393903

Alternate ID(s):: OSTI ID: 1338087

Journal Information:: Physical Review B, Vol. 94, Issue 22; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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Detecting sign-changing superconducting gap in LiFeAs using quasiparticle interference Altenfeld, D.; Hirschfeld, P. J.; Mazin, I. I. Physical Review B, Vol. 97, Issue 5 https://doi.org/10.1103/physrevb.97.054519	journal	February 2018
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