Superconductivity in black phosphorus and the role of dynamical screening

Abstract

Simple cubic phosphorus exhibits superconductivity with a maximum $T_c$ of up to 12 K under pressure. The pressure dependence of $T_c$ cannot be consistently explained with a simple electron-phonon mechanism, which has stimulated investigations into the role of electronic correlations and plasmonic contributions. Here, we solve the gap equation of density functional theory for superconductors using different electron-electron and electron-phonon contributions to the kernel. We find that the phonon contribution alone yields an overestimation of $T_c$, while the addition of the static electronic contribution results in an underestimation. Taking into account the full frequency dependence of the screened interaction, the one-shot $GW$ approximation predicts $T_c$ values in good agreement with the experiments in the pressure range appropriate for the cubic phase. We also explore the use of quasi-particle bands in the calculation of the electronic and phononic kernels, and show that this modification significantly improves $T_c$ in the high-pressure region.

References in corpus (27)

• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Quasiparticle Self-Consistent GW Theory
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Ab-initio theory of superconductivity - II: Applications to elemental metals
• Extended Dynamical Mean Field Theory and GW method
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• When strong correlations become weak: Consistent merging of $GW$ and DMFT
• Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
• Multitier self-consistent $GW$+EDMFT
• Development of Density-Functional Theory for Plasmon-Assisted Superconducting State: Application to Lithium Under High Pressures
• Elemental Phosphorus: structural and superconducting phase diagram under pressure
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• The vital role of hole-carriers for superconductivity in pressurized black phosphorus
• High-temperature Superconductivity in Layered Nitrides β-Li${}_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors
• Ab initio electron-phonon interactions in correlated electron systems
• Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
• Anisotropic superconducting gaps in YNi${}_2$B${}_2$C: A first-principles investigation
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Origin of the pressure-dependent T${}_c$ valley in superconducting simple cubic phosphorus

Cited by in corpus (1)

• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure