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Title: Visualization of atomic-scale phenomena in superconductors: application to FeSe

Here we propose a simple method of calculating inhomogeneous, atomic-scale phenomena in superconductors which makes use of the wave function information traditionally discarded in the construction of tight-binding models used in the Bogoliubov-de Gennes equations. The method uses symmetry- based first principles Wannier functions to visualize the effects of superconducting pairing on the distribution of electronic states over atoms within a crystal unit cell. Local symmetries lower than the global lattice symmetry can thus be exhibited as well, rendering theoretical comparisons with scanning tunneling spectroscopy data much more useful. As a simple example, we discuss the geometric dimer states observed near defects in superconducting FeSe.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [1]
  1. Univ. of Florida, Gainesville, FL (United States). Dept. of Physics
  2. Univ. of Florida, Gainesville, FL (United States). Dept. of Physics; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
  3. Hangzhou Normal Univ., Hangzhou (China). Dept. of Physics
Publication Date:
OSTI Identifier:
1185487
Grant/Contract Number:
AC05-00OR22725; FG02-05ER46236; NSFC 11274006; AC02- 98CH10886
Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 90; Journal Issue: 13; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS