Stochastic path-integral approach for predicting the superconducting temperatures of anharmonic solids
arXiv:2205.07247 · doi:10.1103/PhysRevB.106.184501
Abstract
We develop a stochastic path-integral approach for predicting the superconducting transition temperatures of anharmonic solids. By defining generalized Bloch basis, we generalize the formalism of the stochastic path-integral approach, which is originally developed for liquid systems. We implement the formalism for ab initio calculations using the projector augmented-wave method, and apply the implementation to estimate the superconducting transition temperatures of metallic deuterium and hydrogen sulfide. For metallic deuterium, which is approximately harmonic, our result coincides well with that obtained from the standard approach based on the harmonic approximation and the density functional perturbation theory. For hydrogen sulfide, we find that anharmonicity strongly suppresses the predicted superconducting transition temperature. Compared to the self-consistent harmonic approximation approach, our approach yields a transition temperature closer to the experimentally observed one.
arXiv comment12 pages, 12 figures, 3 tables
References in corpus (26)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Phonons and related properties of extended systems from density-functional perturbation theory
- Conventional superconductivity at 203 K at high pressures
- Superconductivity at 250 K in lanthanum hydride under high pressures
- Electron-phonon interactions from first principles
- Beyond Eliashberg superconductivity in MgB2: anharmonicity, two-phonon scattering, and multiple gaps
- Precision and efficiency in solid-state pseudopotential calculations
- Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
- Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
- Efficient stochastic thermostatting of path integral molecular dynamics
- Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
- Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
- Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
- Specific heat of MgB in a one- and a two-band model from first-principles calculations
- First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
- Zero-Temperature Structures of Atomic Metallic Hydrogen
- High-Temperature Superconductivity in Atomic Metallic Hydrogen
- Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
- Effect of van Hove singularities on high-Tc superconductivity in H3S
- Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
- Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
- Quantum simulation of low-temperature metallic liquid hydrogen
- d-wave superconductivity from electron-phonon interactions
- Determining the Superconducting Transition Temperatures of Liquids
- First-principles estimation of the superconducting transition temperature of a metallic hydrogen liquid
- Non-perturbative approach for calculating the electrical conductivity of a liquid metal