Electronic Origin of Tc in Bulk and Monolayer FeSe

Acharya, Swagata; Pashov, Dimitar; Jamet, Francois; van Schilfgaarde, Mark

doi:10.3390/sym13020169

Title: Electronic Origin of T_c in Bulk and Monolayer FeSe

Journal Article · Sat Jan 23 00:00:00 EST 2021 · Symmetry

DOI:https://doi.org/10.3390/sym13020169· OSTI ID:1770921

^[1]; Pashov, Dimitar ^[2]; Jamet, Francois ^[2]; van Schilfgaarde, Mark ^[3]

King's College, London (United Kingdom); Radboud Univ., Nijmegen (Netherlands)
King's College, London (United Kingdom)
King's College, London (United Kingdom); National Renewable Energy Lab. (NREL), Golden, CO (United States)

FeSe is classed as a Hund’s metal, with a multiplicity of d bands near the Fermi level. Correlations in Hund’s metals mostly originate from the exchange parameter J, which can drive a strong orbital selectivity in the correlations. The Fe-chalcogens are the most strongly correlated of the Fe-based superconductors, with d_xy the most correlated orbital. Yet little is understood whether and how such correlations directly affect the superconducting instability in Hund’s systems. By applying a recently developed ab initio theory, we show explicitly the connections between correlations in d_xy and the superconducting critical temperature T_c. Starting from the ab initio results as a reference, we consider various kinds of excursions in parameter space around the reference to determine what controls T_c. We show small excursions in J can cause colossal changes in T_c. Additionally we consider changes in hopping by varying the Fe-Se bond length in bulk, in the free standing monolayer M-FeSe, and M-FeSe on a SrTiO₃ substrate (M-FeSe/STO). The twin conditions of proximity of the dxy state to the Fermi energy, and the strength of J emerge as the primary criteria for incoherent spectral response and enhanced single- and two-particle scattering that in turn controls T_c. Using c-RPA, we show further that FeSe in monolayer form (M-FeSe) provides a natural mechanism to enhance J. We explain why M-FeSe/STO has a high T_c, whereas M-FeSe in isolation should not. Our study opens a paradigm for a unified understanding what controls Tc in bulk, layers, and interfaces of Hund’s metals by hole pocket and electron screening cloud engineering.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); Simons Many-Electron Collaboration; Engineering and Physical Sciences Research Council (EPSRC)

Grant/Contract Number:: AC36-08GO28308; EP/P020259/1

OSTI ID:: 1770921

Report Number(s):: NREL/JA-5F00-79447; MainId:33673; UUID:4e83d057-8122-48c1-a8c2-f036dede3657; MainAdminID:19960; TRN: US2206862

Journal Information:: Symmetry, Vol. 13, Issue 2; ISSN 2073-8994

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (56)

First-principles investigation of cubic ${BaRuO}_{3}$ : A Hund's metal Dasari, Nagamalleswararao; Yamijala, S. R. K. C. Sharma; Jain, Manish Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085143	journal	August 2016
Superconducting Gap Anisotropy in Monolayer FeSe Thin Film Zhang, Y.; Lee, J. J.; Moore, R. G. Physical Review Letters, Vol. 117, Issue 11 https://doi.org/10.1103/PhysRevLett.117.117001	journal	September 2016
Strongly enhanced temperature dependence of the chemical potential in FeSe Rhodes, L. C.; Watson, M. D.; Haghighirad, A. A. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195111	journal	May 2017
Electron–phonon-driven three-dimensional metallicity in an insulating cuprate Baldini, Edoardo; Sentef, Michael A.; Acharya, Swagata Proceedings of the National Academy of Sciences, Vol. 117, Issue 12 https://doi.org/10.1073/pnas.1919451117	journal	March 2020
Effective Coulomb interaction in transition metals from constrained random-phase approximation Şaşıoğlu, Ersoy; Friedrich, Christoph; Blügel, Stefan Physical Review B, Vol. 83, Issue 12 https://doi.org/10.1103/PhysRevB.83.121101	journal	March 2011
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations Aryasetiawan, F.; Imada, M.; Georges, A. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.195104	journal	November 2004
Superconductivity in Uncollapsed Tetragonal LaFe ₂ As ₂ Iyo, Akira; Ishida, Shigeyuki; Fujihisa, Hiroshi The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.9b00321	journal	February 2019
Evening out the spin and charge parity to increase $${T}_{c}$$Tc in $${{\rm{Sr}}}_{2}{{\rm{RuO}}}_{4}$$Sr2RuO4 Acharya, Swagata; Pashov, Dimitar; Weber, Cédric Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0254-1	journal	December 2019
BCS theory of superconductivity: it is time to question its validity Hirsch, J. E. Physica Scripta, Vol. 80, Issue 3 https://doi.org/10.1088/0031-8949/80/03/035702	journal	September 2009
Theory of supercurrent in superconductors Koizumi, Hiroyasu; Ishikawa, Alto International Journal of Modern Physics B, Vol. 34, Issue 31 https://doi.org/10.1142/S0217979220300017	journal	October 2020
Spin dynamics and orbital-antiphase pairing symmetry in iron-based superconductors Yin, Z. P.; Haule, K.; Kotliar, G. Nature Physics, Vol. 10, Issue 11 https://doi.org/10.1038/nphys3116	journal	October 2014
Explanation of Superfluidity Using the Berry Connection for Many-Body Wave Functions Koizumi, Hiroyasu Journal of Superconductivity and Novel Magnetism, Vol. 33, Issue 6 https://doi.org/10.1007/s10948-020-05438-w	journal	February 2020
Superconductivity above 100 K in single-layer FeSe films on doped SrTiO3 Ge, Jian-Feng; Liu, Zhi-Long; Liu, Canhua Nature Materials, Vol. 14, Issue 3 https://doi.org/10.1038/nmat4153	journal	November 2014
Merging GW with DMFT and non-local correlations beyond Tomczak, J. M.; Liu, P.; Toschi, A. The European Physical Journal Special Topics, Vol. 226, Issue 11 https://doi.org/10.1140/epjst/e2017-70053-1	journal	July 2017
Interface-Induced High-Temperature Superconductivity in Single Unit-Cell FeSe Films on SrTiO ₃ Wang, Qing-Yan; Li, Zhi; Zhang, Wen-Hao Chinese Physics Letters, Vol. 29, Issue 3 https://doi.org/10.1088/0256-307X/29/3/037402	journal	March 2012
Continuous-time Monte Carlo methods for quantum impurity models Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I. Reviews of Modern Physics, Vol. 83, Issue 2 https://doi.org/10.1103/RevModPhys.83.349	journal	May 2011
Electronic structure and superconductivity of FeSe-related superconductors Liu, Xu; Zhao, Lin; He, Shaolong Journal of Physics: Condensed Matter, Vol. 27, Issue 18 https://doi.org/10.1088/0953-8984/27/18/183201	journal	April 2015
Reversible superconducting-normal phase transition in a magnetic field and the existence of topologically protected loop currents that appear and disappear without Joule heating Koizumi, Hiroyasu EPL (Europhysics Letters), Vol. 131, Issue 3 https://doi.org/10.1209/0295-5075/131/37001	journal	August 2020
Metal-Insulator Transition in Copper Oxides Induced by Apex Displacements Acharya, Swagata; Weber, Cédric; Plekhanov, Evgeny Physical Review X, Vol. 8, Issue 2 https://doi.org/10.1103/PhysRevX.8.021038	journal	May 2018
Spin-triplet paired phases inside a ferromagnet induced by Hund's rule coupling and electronic correlations: Application to ${UGe}_{2}$ Kądzielawa-Major, E.; Fidrysiak, M.; Kubiczek, P. Physical Review B, Vol. 97, Issue 22 https://doi.org/10.1103/PhysRevB.97.224519	journal	June 2018
Magnetic ground state of FeSe Wang, Qisi; Shen, Yao; Pan, Bingying Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12182	journal	July 2016
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3 Lee, J. J.; Schmitt, F. T.; Moore, R. G. Nature, Vol. 515, Issue 7526 https://doi.org/10.1038/nature13894	journal	November 2014
Controlling $T_{c}$ through Band Structure and Correlation Engineering in Collapsed and Uncollapsed Phases of Iron Arsenides Acharya, Swagata; Pashov, Dimitar; Jamet, Francois Physical Review Letters, Vol. 124, Issue 23 https://doi.org/10.1103/PhysRevLett.124.237001	journal	June 2020
Microscopic description of origin of heavy quasiparticles in ${UPt}_{3}$ Zwicknagl, G.; Yaresko, A. N.; Fulde, P. Physical Review B, Vol. 65, Issue 8 https://doi.org/10.1103/PhysRevB.65.081103	journal	February 2002
How Correlated is the $FeSe / {SrTiO}_{3}$ System? Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab Physical Review Letters, Vol. 119, Issue 6 https://doi.org/10.1103/PhysRevLett.119.067004	journal	August 2017
Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: A dynamical mean-field study Han, Qiang; Dang, Hung T.; Millis, A. J. Physical Review B, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevB.93.155103	journal	April 2016
On the Remarkable Superconductivity of FeSe and Its Close Cousins Kreisel, Andreas; Hirschfeld, Peter J.; Andersen, Brian M. Symmetry, Vol. 12, Issue 9 https://doi.org/10.3390/sym12091402	journal	August 2020
High-temperature superconductivity at the FeSe/SrTiO $_{3}$ interface Xiang, Yuan-Yuan; Wang, Fa; Wang, Da Physical Review B, Vol. 86, Issue 13 https://doi.org/10.1103/PhysRevB.86.134508	journal	October 2012
Electron Phonon Coupling versus Photoelectron Energy Loss at the Origin of Replica Bands in Photoemission of FeSe on SrTiO 3 Li, Fengmiao; Sawatzky, George A. Physical Review Letters, Vol. 120, Issue 23 https://doi.org/10.1103/PhysRevLett.120.237001	journal	June 2018
Transport Properties of Metallic Ruthenates: A $DFT + DMFT$ Investigation Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel Physical Review Letters, Vol. 116, Issue 25 https://doi.org/10.1103/PhysRevLett.116.256401	journal	June 2016
Crystal and Electronic Structure of FeSe at High Pressure and Low Temperature Kumar, Ravhi S.; Zhang, Yi; Sinogeikin, Stanislav The Journal of Physical Chemistry B, Vol. 114, Issue 39 https://doi.org/10.1021/jp1060446	journal	October 2010
Orbital-selective pairing and superconductivity in iron selenides Nica, Emilian M.; Yu, Rong; Si, Qimiao npj Quantum Materials, Vol. 2, Issue 1 https://doi.org/10.1038/s41535-017-0027-6	journal	May 2017
Orbital selectivity in Hund's metals: The iron chalcogenides Lanatà, Nicola; Strand, Hugo U. R.; Giovannetti, Gianluca Physical Review B, Vol. 87, Issue 4 https://doi.org/10.1103/PhysRevB.87.045122	journal	January 2013
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base Haule, Kristjan Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155113	journal	April 2007
Anisotropic structure of the order parameter in FeSe0.45Te0.55 revealed by angle-resolved specific heat Zeng, B.; Mu, G.; Luo, H. Q. Nature Communications, Vol. 1, Issue 1 https://doi.org/10.1038/ncomms1115	journal	November 2010
Revealing the dual nature of magnetism in iron pnictides and iron chalcogenides using x-ray emission spectroscopy Gretarsson, H.; Lupascu, A.; Kim, Jungho Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.100509	journal	September 2011
Electron-phonon coupling enhanced by the FeSe/SrTiO ₃ interface Li, B.; Xing, Z. W.; Huang, G. Q. Journal of Applied Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.4876750	journal	May 2014
Many-Body Effects in Iron Pnictides and Chalcogenides: Nonlocal Versus Dynamic Origin of Effective Masses Tomczak, Jan M.; van Schilfgaarde, M.; Kotliar, G. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.237010	journal	December 2012
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides Yin, Z. P.; Haule, K.; Kotliar, G. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3120	journal	September 2011
Imaging orbital-selective quasiparticles in the Hund’s metal state of FeSe Kostin, A.; Sprau, P. O.; Kreisel, A. Nature Materials, Vol. 17, Issue 10 https://doi.org/10.1038/s41563-018-0151-0	journal	September 2018
Strong $(π, 0)$ spin fluctuations in $β - FeSe$ observed by neutron spectroscopy Rahn, M. C.; Ewings, R. A.; Sedlmaier, S. J. Physical Review B, Vol. 91, Issue 18 https://doi.org/10.1103/PhysRevB.91.180501	journal	May 2015
Inconsistency of the conventional theory of superconductivity Hirsch, J. E. EPL (Europhysics Letters), Vol. 130, Issue 1 https://doi.org/10.1209/0295-5075/130/17006	journal	April 2020
Unconventional s-Wave Superconductivity in Fe(Se,Te) Hanaguri, T.; Niitaka, S.; Kuroki, K. Science, Vol. 328, Issue 5977 https://doi.org/10.1126/science.1187399	journal	April 2010
Correlation-Enhanced Odd-Parity Interorbital Singlet Pairing in the Iron-Pnictide Superconductor LiFeAs Nourafkan, R.; Kotliar, G.; Tremblay, A. -M. S. Physical Review Letters, Vol. 117, Issue 13 https://doi.org/10.1103/PhysRevLett.117.137001	journal	September 2016
Self-energies in itinerant magnets: A focus on Fe and Ni Sponza, Lorenzo; Pisanti, Paolo; Vishina, Alena Physical Review B, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevB.95.041112	journal	January 2017
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Strong Correlations from Hund’s Coupling Georges, Antoine; Medici, Luca de'; Mravlje, Jernej Annual Review of Condensed Matter Physics, Vol. 4, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125045	journal	April 2013
Role of the orbital degree of freedom in iron-based superconductors Yi, Ming; Zhang, Yan; Shen, Zhi-Xun npj Quantum Materials, Vol. 2, Issue 1 https://doi.org/10.1038/s41535-017-0059-y	journal	October 2017
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique Pashov, Dimitar; Acharya, Swagata; Lambrecht, Walter R. L. Computer Physics Communications, Vol. 249 https://doi.org/10.1016/j.cpc.2019.107065	journal	April 2020
Fractional power-law behavior and its origin in iron-chalcogenide and ruthenate superconductors: Insights from first-principles calculations Yin, Z. P.; Haule, K.; Kotliar, G. Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195141	journal	November 2012
Electronic Structure Correspondence of Singlet-Triplet Scale Separation in Strained Sr2RuO4 Acharya, Swagata; Pashov, Dimitar; Chachkarova, Elena Applied Sciences, Vol. 11, Issue 2 https://doi.org/10.3390/app11020508	journal	January 2021
Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor Liu, Defa; Zhang, Wenhao; Mou, Daixiang Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1946	journal	January 2012
Quasiparticle self-consistent $G W$ method: A basis for the independent-particle approximation Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165106	journal	October 2007
Evidence for unidirectional nematic bond ordering in FeSe Watson, M. D.; Kim, T. K.; Rhodes, L. C. Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201107	journal	November 2016
Neutron studies of the iron-based family of high TC magnetic superconductors Lynn, Jeffrey W.; Dai, Pengcheng Physica C: Superconductivity, Vol. 469, Issue 9-12 https://doi.org/10.1016/j.physc.2009.03.046	journal	May 2009
Orthogonal polynomial representation of imaginary-time Green’s functions Boehnke, Lewin; Hafermann, Hartmut; Ferrero, Michel Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075145	journal	August 2011

Similar Records

Electronic Structure of FeSe Monolayer Superconductors: Shallow Bands and Correlations

Journal Article · Sun Apr 15 00:00:00 EDT 2018 · Journal of Experimental and Theoretical Physics · OSTI ID:1770921

How Correlated is the

FeSe / {SrTiO}_{3}

System?

Journal Article · Tue Aug 08 00:00:00 EDT 2017 · Physical Review Letters · OSTI ID:1770921

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; +1 more

Role of Nematicity in Controlling Spin Fluctuations and Superconducting Tc in Bulk FeSe

Journal Article · Fri Apr 22 00:00:00 EDT 2022 · Physical Review B · OSTI ID:1770921

Acharya, Swagata; Pashov, Dimitar; van Schilfgaarde, Mark

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
unconventional superconductivity
spin susceptibilities
vertex functions
hund’s metals

Title: Electronic Origin of Tc in Bulk and Monolayer FeSe

Citation Formats

References (56)

Similar Records

Related Subjects

Title: Electronic Origin of T_c in Bulk and Monolayer FeSe