Visualization of atomic-scale phenomena in superconductors: application to FeSe
Abstract
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:
-
- Univ. of Florida, Gainesville, FL (United States). Dept. of Physics
- 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)
- Hangzhou Normal Univ., Hangzhou (China). Dept. of Physics
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1185487
- Alternate Identifier(s):
- OSTI ID: 1180956
- Grant/Contract Number:
- AC05-00OR22725; FG02-05ER46236; NSFC 11274006; AC02- 98CH10886; AC02-98CH10886
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Choubey, Peayush, Berlijn, Tom, Kreisel, Andreas, Cao, Chao, and Hirschfeld, Peter J. Visualization of atomic-scale phenomena in superconductors: application to FeSe. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.134520.
Choubey, Peayush, Berlijn, Tom, Kreisel, Andreas, Cao, Chao, & Hirschfeld, Peter J. Visualization of atomic-scale phenomena in superconductors: application to FeSe. United States. https://doi.org/10.1103/PhysRevB.90.134520
Choubey, Peayush, Berlijn, Tom, Kreisel, Andreas, Cao, Chao, and Hirschfeld, Peter J. Fri .
"Visualization of atomic-scale phenomena in superconductors: application to FeSe". United States. https://doi.org/10.1103/PhysRevB.90.134520. https://www.osti.gov/servlets/purl/1185487.
@article{osti_1185487,
title = {Visualization of atomic-scale phenomena in superconductors: application to FeSe},
author = {Choubey, Peayush and Berlijn, Tom and Kreisel, Andreas and Cao, Chao and Hirschfeld, Peter J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.90.134520},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 13,
volume = 90,
place = {United States},
year = {Fri Oct 31 00:00:00 EDT 2014},
month = {Fri Oct 31 00:00:00 EDT 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 30 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Quasiparticle Interference of -Symmetric Surface States in a LaOFeAs Parent Compound
journal, February 2011
- Zhou, Xiaodong; Ye, Cun; Cai, Peng
- Physical Review Letters, Vol. 106, Issue 8
Impurity-induced states in conventional and unconventional superconductors
journal, May 2006
- Balatsky, A. V.; Vekhter, I.; Zhu, Jian-Xin
- Reviews of Modern Physics, Vol. 78, Issue 2
Direct Observation of Nodes and Twofold Symmetry in FeSe Superconductor
journal, June 2011
- Song, C. -L.; Wang, Y. -L.; Cheng, P.
- Science, Vol. 332, Issue 6036
Interface-induced superconductivity and strain-dependent spin density waves in FeSe/SrTiO3 thin films
journal, May 2013
- Tan, Shiyong; Zhang, Yan; Xia, Miao
- Nature Materials, Vol. 12, Issue 7
Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
journal, October 2003
- Kokalj, Anton
- Computational Materials Science, Vol. 28, Issue 2
Effect of mesoscopic inhomogeneities on local tunneling density of states in cuprates
journal, February 2005
- Dell’Anna, L.; Lorenzana, J.; Capone, M.
- Physical Review B, Vol. 71, Issue 6
Origin of electronic dimers in the spin-density wave phase of Fe-based superconductors
journal, March 2014
- Gastiasoro, Maria N.; Hirschfeld, P. J.; Andersen, Brian M.
- Physical Review B, Vol. 89, Issue 10
Defects in correlated metals and superconductors
journal, January 2009
- Alloul, H.; Bobroff, J.; Gabay, M.
- Reviews of Modern Physics, Vol. 81, Issue 1
Comparison of Monte Carlo and diagrammatic calculations for the two-dimensional Hubbard model
journal, February 1993
- Bulut, N.; Scalapino, D. J.; White, S. R.
- Physical Review B, Vol. 47, Issue 5
Full orbital calculation scheme for materials with strongly correlated electrons
journal, March 2005
- Anisimov, V. I.; Kondakov, D. E.; Kozhevnikov, A. V.
- Physical Review B, Vol. 71, Issue 12
Impurity states in multiband -wave superconductors: Analysis of iron pnictides
journal, October 2012
- Beaird, R.; Vekhter, I.; Zhu, Jian-Xin
- Physical Review B, Vol. 86, Issue 14
Topological Defects Coupling Smectic Modulations to Intra-Unit-Cell Nematicity in Cuprates
journal, July 2011
- Mesaros, A.; Fujita, K.; Eisaki, H.
- Science, Vol. 333, Issue 6041
Insulating Ferromagnetism in : An Ab Initio Wannier Function Analysis
journal, September 2002
- Ku, Wei; Rosner, H.; Pickett, W. E.
- Physical Review Letters, Vol. 89, Issue 16
Periodic density-of-states modulations in superconducting
journal, January 2003
- Howald, C.; Eisaki, H.; Kaneko, N.
- Physical Review B, Vol. 67, Issue 1
Heavy d-electron quasiparticle interference and real-space electronic structure of Sr3Ru2O7
journal, September 2009
- Lee, Jinho; Allan, M. P.; Wang, M. A.
- Nature Physics, Vol. 5, Issue 11
Ab initio calculation of impurity effects in copper oxide materials
journal, December 2005
- Wang, L. -L.; Hirschfeld, P. J.; Cheng, H. -P.
- Physical Review B, Vol. 72, Issue 22
Bound states of defects in superconducting LiFeAs studied by scanning tunneling spectroscopy
journal, November 2012
- Grothe, S.; Chi, Shun; Dosanjh, P.
- Physical Review B, Vol. 86, Issue 17
A ‘checkerboard’ electronic crystal state in lightly hole-doped Ca2-xNaxCuO2Cl2
journal, August 2004
- Hanaguri, T.; Lupien, C.; Kohsaka, Y.
- Nature, Vol. 430, Issue 7003
Theory of the scanning tunneling microscope
journal, January 1985
- Tersoff, J.; Hamann, D. R.
- Physical Review B, Vol. 31, Issue 2
An Intrinsic Bond-Centered Electronic Glass with Unidirectional Domains in Underdoped Cuprates
journal, March 2007
- Kohsaka, Y.; Taylor, C.; Fujita, K.
- Science, Vol. 315, Issue 5817
Suppression of Superconductivity by Twin Boundaries in FeSe
journal, September 2012
- Song, Can-Li; Wang, Yi-Lin; Jiang, Ye-Ping
- Physical Review Letters, Vol. 109, Issue 13
Transformation of Gorkov's equation for type II superconductors into transport-like equations
journal, April 1968
- Eilenberger, Gert
- Zeitschrift für Physik A Hadrons and nuclei, Vol. 214, Issue 2
Direct phase-sensitive identification of a d-form factor density wave in underdoped cuprates
journal, July 2014
- Fujita, K.; Hamidian, M. H.; Edkins, S. D.
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 30
Impurity States and Interlayer Tunneling in High Temperature Superconductors
journal, February 2002
- Martin, I.; Balatsky, A. V.; Zaanen, J.
- Physical Review Letters, Vol. 88, Issue 9
Picometer registration of zinc impurity states in Bi 2 Sr 2 CaCu 2 O 8+ δ for phase determination in intra-unit-cell Fourier transform STM
journal, May 2012
- Hamidian, M. H.; Firmo, I. A.; Fujita, K.
- New Journal of Physics, Vol. 14, Issue 5
Effect of unitary impurities on non-STM types of tunneling in high- superconductors
journal, September 2000
- Zhu, Jian-Xin; Ting, C. S.; Hu, Chia-Ren
- Physical Review B, Vol. 62, Issue 9
Impurity states and cooperative magnetic order in Fe-based superconductors
journal, December 2013
- Gastiasoro, Maria N.; Hirschfeld, P. J.; Andersen, Brian M.
- Physical Review B, Vol. 88, Issue 22
Intra-unit-cell electronic nematicity of the high-Tc copper-oxide pseudogap states
journal, July 2010
- Lawler, M. J.; Fujita, K.; Lee, Jhinhwan
- Nature, Vol. 466, Issue 7304
Spectral decomposition and matrix element effects in scanning tunneling spectroscopy of
journal, October 2009
- Nieminen, Jouko; Suominen, Ilpo; Markiewicz, R. S.
- Physical Review B, Vol. 80, Issue 13
Gap symmetry and structure of Fe-based superconductors
journal, October 2011
- Hirschfeld, P. J.; Korshunov, M. M.; Mazin, I. I.
- Reports on Progress in Physics, Vol. 74, Issue 12
Visualization of electron nematicity and unidirectional antiferroic fluctuations at high temperatures in NaFeAs
journal, February 2014
- Rosenthal, E. P.; Andrade, E. F.; Arguello, C. J.
- Nature Physics, Vol. 10, Issue 3
The quasiclassical approach to superfluid 3He
journal, December 1983
- Serene, J. W.; Rainer, D.
- Physics Reports, Vol. 101, Issue 4
Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002
- Schwarz, K.; Blaha, P.; Madsen, G. K. H.
- Computer Physics Communications, Vol. 147, Issue 1-2
Heavy d-Electron Quasiparticle Interference and Real-space Electronic Structure of Sr3Ru2O7
text, January 2009
- Lee, Jinho; Allan, M. P.; Wang, M. A.
- arXiv
Quasiparticle interference of C2-symmetric surface states in LaOFeAs parent compound
text, January 2010
- Zhou, Xiaodong; Ye, Cun; Cai, Peng
- arXiv
Topological Defects Coupling Smectic Modulations to Intra-unit-cell Nematicity in Cuprate
text, January 2011
- Mesaros, A.; Fujita, K.; Eisaki, H.
- arXiv
Picometer Registration of Zinc Impurity States in Bi2Sr2CaCu2O8+d for Phase Determination in Intra-unit-cell Fourier Transform STM
text, January 2012
- Hamidian, Mohammad H.; Firmo, Inês A.; Fujita, Kazuhiro
- arXiv
Bound States of Defects in Superconducting LiFeAs Studied by Scanning Tunneling Spectroscopy
text, January 2012
- Grothe, S.; Chi, Shun; Dosanjh, P.
- arXiv
Impurity states in multiband s-wave superconductors: analysis of iron pnictides
text, January 2012
- Beaird, R.; Vekhter, I.; Zhu, Jian-Xin
- arXiv
Visualization of Electron Nematicity and Unidirectional Antiferroic Fluctuations at High Temperatures in NaFeAs
text, January 2013
- Rosenthal, E. P.; Andrade, E. F.; Arguello, C. J.
- arXiv
Direct phase-sensitive identification of a d-form factor density wave in underdoped cuprates
text, January 2014
- Fujita, K.; Hamidian, M. H.; Edkins, S. D.
- arXiv
Impurity-induced states in conventional and unconventional superconductors
preprint, January 2004
- Balatsky, A. V.; Vekhter, I.; Zhu, Jian-Xin
- arXiv
An Intrinsic Bond-Centered Electronic Glass with Unidirectional Domains in Underdoped Cuprates
text, January 2007
- Kohsaka, Y.; Taylor, C.; Fujita, K.
- arXiv
Works referencing / citing this record:
Holographic maps of quasiparticle interference
journal, July 2016
- Dalla Torre, Emanuele G.; He, Yang; Demler, Eugene
- Nature Physics, Vol. 12, Issue 11
An overview of the Fe-chalcogenide superconductors
journal, July 2015
- Wu, M. K.; Wu, P. M.; Wen, Y. C.
- Journal of Physics D: Applied Physics, Vol. 48, Issue 32
Incommensurate charge ordered states in the t – t ′– J model
journal, January 2017
- Choubey, Peayush; Tu, Wei-Lin; Lee, Ting-Kuo
- New Journal of Physics, Vol. 19, Issue 1
The ab initio study of unconventional superconductivity in CeCoIn 5 and FeSe
journal, June 2017
- Ptok, Andrzej; Kapcia, Konrad J.; Piekarz, Przemysław
- New Journal of Physics, Vol. 19, Issue 6
Impact of iron-site defects on superconductivity in LiFeAs
journal, October 2016
- Chi, Shun; Aluru, Ramakrishna; Singh, Udai Raj
- Physical Review B, Vol. 94, Issue 13
Spectroscopic Imaging of Quasiparticle Bound States Induced by Strong Nonmagnetic Scatterings in One-Unit-Cell
journal, July 2019
- Liu, Chaofei; Wang, Ziqiao; Gao, Yi
- Physical Review Letters, Vol. 123, Issue 3
Theoretical study of impurity-induced magnetism in FeSe
text, January 2018
- Martiny, Johannes H. J.; Kreisel, Andreas; Andersen, Brian M.
- arXiv