Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature

Abstract

High-temperature superconductivity occurs in strongly correlated materials such as copper oxides and iron-based superconductors. Numerous experimental and theoretical works have been done to identify the key parameters that induce high-temperature superconductivity. However, the key parameters governing the high-temperature superconductivity remain still unclear, which hamper the prediction of superconducting critical temperatures ($T_{\text{c}}$s) of strongly correlated materials. Here by using data-science techniques, we clarified how the microscopic parameters in the $ab$ $initio$ effective Hamiltonians correlate with the experimental $T_{\text{c}}$s in iron-based superconductors. We showed that a combination of microscopic parameters can characterize the compound-dependence of $T_{\text{c}}$ using the principal component analysis. We also constructed a linear regression model that reproduces the experimental $T_{\text{c}}$ from the microscopic parameters. Based on the regression model, we showed a way for increasing $T_{\text{c}}$ by changing the lattice parameters. The developed methodology opens a new field of materials informatics for strongly correlated electron systems.

arXiv comment16 pages, 7 figures, 4 tables

References in corpus (76)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Maximally-localized generalized Wannier functions for composite energy bands
• Optimized norm-conserving Vanderbilt pseudopotentials
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Maximally-localized Wannier functions for entangled energy bands
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Superconductivity in Iron Compounds
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• The superconductivity at 18 K in LiFeAs system
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Structural and magnetic phase diagram of CeFeAsO1-xFx and its relationship to high-temperature superconductivity
• Superconductivity up to 37 K in (A1-xSrx)Fe2As2 with A=K and Cs
• Superconductivity at 27 K in tetragonal FeSe under high pressure
• Data-driven materials science: status, challenges and perspectives
• Pnictogen height as a possible switch between high-T_c nodeless and low-T_c nodal pairings in the iron based superconductors
• Effect of Structural Parameters on Superconductivity in Fluorine-Free LnFeAsO1-y (Ln=La,Nd)
• First-order magnetic and structural phase transitions in Fe${}_{1+y}$Se${}_x$Te${}_{1-x}$
• Superconductivity at 52 K in iron-based F-doped layered quaternary compound Pr[O1-xFx]FeAs
• Machine learning modeling of superconducting critical temperature
• High Temperature Superconductivity in Iron Pnictides and Chalcogenides
• Iron-Based Superconductors: current status of materials and pairing mechanism
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• A review of Fe-chalcogenide superconductors: the simplest Fe-based superconductor
• Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaOFeAs
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Superconductivity at 17 K in (Fe2P2)(Sr4Sc2O6): a new superconducting layered pnictide oxide with a thick perovskite oxide layer
• Two-dome structure in electron-doped iron arsenide superconductors
• Structure, antiferromagnetism and superconductivity of the layered iron arsenide NaFeAs
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Superconductivity at 53.5 K in GdFeAsO1-delta
• Superconductivity under high pressure in LaFeAsO
• Pressure-induced high-Tc superconducting phase in FeSe: correlation between anion height and Tc
• Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Hydrogen in layered iron arsenide: indirect electron doping to induce superconductivity
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Hole and Electron Contributions to the Transport Properties of Ba(Fe_(1-x)Ru_x)_2As_2 Single Crystals
• Structure and Anisotropic Properties of BaFe2-xNixAs2 (x = 0, 1, 2) Single Crystals
• Nickel-based layered superconductor, LaNiOAs
• Deep Learning Model for Finding New Superconductors
• High-T_c superconductivity induced by doping rare earth elements into CaFeAsF
• mVMC - Open-source software for many-variable variational Monte Carlo method
• A new 111 type iron pnictide superconductor LiFeP
• Electronic and Magnetic Phase Diagram of a Superconductor, SmFeAsO1-xFx
• Different response of the crystal structure to isoelectronic doping in BaFe2[As(1-x)P(x)]2 and [Ba(1-x)Sr(x)]Fe2As2
• Predicting new superconductors and their critical temperatures using unsupervised machine learning
• Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
• Superconductivity at 28.3 and 17.1 K in (Ca4Al2O6-y)(Fe2Pn2) (Pn = As and P)
• Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization
• Emergence of superconductivity at 45 K by lanthanum and phosphorus co-doping of CaFe2As2
• Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO
• Intergrain effects in the AC susceptibility of polycrystalline LaFeAsO_{0.94}F_{0.06}: comparison with cuprate superconductors
• Induction of superconductivity by sulphur doping in FeTe system and post effect of low temperature oxygen annealing
• Complex structures of different CaFe${}_2$As${}_2$ samples
• Photo-induced Superconducting State with Long-lived Disproportionate Band Filling in FeSe
• Specific-heat study of superconducting and normal states in FeSe1-xTex (0.6<=x<=1) single crystals: Strong-coupling superconductivity, strong electron-correlation, and inhomogeneity
• Superconductivity in LnFePO (Ln = La, Pr, and Nd) single crystals
• Structural trends from a consistent set of single-crystal data of REFeAsO (RE = La, Ce, Pr, Nd, Sm, Gd, and Tb)
• Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor
• Structural properties and superconductivity of SrFe2As2-xPx and CaFe2As2-yPy
• Crystal, magnetic, and electronic structures, and properties of new BaMnPnF (Pn = As, Sb, Bi)
• Investigation of Superconducting Gap Structure in TbFeAsO${}_{0.9}$F${}_{0.1}$ using Point Contact Andreev Reflection
• Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Neutron diffraction study on phase transition and thermal expansion of SrFeAsF
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Signature of multigap nodeless superconductivity in fluorine-doped NdFeAsO
• La-substituted CaFeAsH superconductor with Tc = 47 K
• Tetragonal to Orthorhombic Transition of GdFeAsO Studied by Single-Crystal Synchrotron X-Ray Diffraction
• Hidden robust presence of a hole Fermi surface in a heavily electron doped iron based superconductor LaFe${}_2$As${}_2$
• Uniform chemical pressure effect in solid solutions Ba(1-x)Sr(x)Fe2As2 and Sr(1-x)Ca(x)Fe2As2

Cited by in corpus (3)

• Interface tool from Wannier90 to RESPACK: wan2respack
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Superconductor-Insulator transition in a two-orbital attractive Hubbard model with Hund's exchange