Benchmark of density functional theory for superconductors in elemental materials

Abstract

Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin fluctuation (SF) and examine their effect on the superconducting transition temperature. We found the following results from the benchmark calculations: (1) The calculations, including SOI and SF, reproduce the experimental superconducting transition temperature ($T_c$) quantitatively. (2) The effect by SOI is small excepting a few elements such as Pb, Tl, and Re. (3) SF reduces $T_c$s, especially for the transition metals, while this reduction is too weak to reproduce the $T_c$s of Zn and Cd. (4) We reproduced the absence of superconductivity for alkaline (earth) and noble metals. These calculations confirm that our method can be applied to a wide range of materials and implies a direction for the further improvement of the methodology.

arXiv comment12 pages, 8 figures

References in corpus (20)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optimized norm-conserving Vanderbilt pseudopotentials
• Superconductivity in Iron Compounds
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Precision and efficiency in solid-state pseudopotential calculations
• Superconducting phases of f-electron compounds
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
• Ab-initio theory of superconductivity - II: Applications to elemental metals
• Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
• First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
• Superconducting properties of MgB2 from first principles
• Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
• Linear-Response Calculation of Electron-Phonon Coupling Parameters
• Development of Density-Functional Theory for Plasmon-Assisted Superconducting State: Application to Lithium Under High Pressures
• Superconducting pairing mediated by spin-fluctuations from first principles
• Anisotropic superconducting gaps in YNi${}_2$B${}_2$C: A first-principles investigation

Cited by in corpus (28)

• Designing High-Tc Superconductors with BCS-inspired Screening, Density Functional Theory and Deep-learning
• High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors
• Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
• Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors
• Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces
• Superconducting Chevrel phase PbMo${}_6$S${}_8$ from first principles
• Multipole polaron in the devil's staircase of CeSb
• Why Mercury is a superconductor
• Topological and nodal superconductor kagome magnesium triboride
• IsoME: Streamlining High-Precision Eliashberg Calculations
• Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Ab initio modeling of superconducting alloys
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Revisiting the homogeneous electron gas in pursuit of the properly normed ab initio Eliashberg theory
• Inter-orbital Cooper pairing at finite energies in Rashba surface states
• Coupled system of electrons and exciton-polaritons: Screening, dynamical effects, and superconductivity
• Impact of electronic correlations on the superconductivity of high-pressure CeH${}_9$
• MPd5 kagome superconductors studied by density functional calculations
• Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
• Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc${}_{6}M$Te${}_2$ ($M$=Fe, Co, Ni)
• Strong-coupling superconductivity of the Heusler-type compound ScAu2Al: Ab-initio studies
• Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study
• Exploring functionalized Zr${}_2$N and Sc${}_2$N MXenes as superconducting candidates with $\text{ab initio}$ calculations
• Effect of superconductivity by Nb and V substitution in kagome CaPd5
• Ah-SCDFT:A general approach for superconductivity with an-harmonic corrections
• Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys