Related papers: Resolving phonon-mediated superconducting pairing …
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology. Dimensionality strongly affects these properties and has to be correctly…
Two-dimensional (2D) metals can host gapless plasmonic excitations, which strongly couple to electrons and thus may significantly affect superconductivity in layered materials. To investigate the dynamical interplay of the electron-electron…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
The possibility of superconducting pairing of electrons in doped graphene due to in-plane and out-of-plane phonons is studied. Quadratic coupling of electrons with out-of-plane phonons is considered in details, taking into account both…
The paper describes a simple mechanism for superconducting pairing with finite wave vector (Pair Density Wave) which is illustrated with a quasi one-dimensional model. Within this model pair and charge density wave order parameters are…
State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-energy are based on a mean-field approximation for the interacting electronic system. This approach introduces an overscreening error which results in…
Superconductivity mediated by phonons is typically conventional, exhibiting a momentum-independent s-wave pairing function, due to the isotropic interactions between electrons and phonons along different crystalline directions. Here, by…
Understanding and predicting lattice dynamics in strongly anharmonic crystals is one of the long-standing challenges in condensed matter physics. Here we propose a first-principles method that gives accurate quasiparticle (QP) peaks of the…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…
We study the newly discovered Pt phosphides $A$Pt$_3$P ($A$=Sr, Ca, La) [ T. Takayama et al. Phys. Rev. Lett. 108, 237001 (2012)] using first-principles calculations and Migdal-Eliashberg theory. Given the remarkable agreement with the…
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…
We consider a nonlinear microcavity separating a waveguide channel into two parts so as the coupling between them is possible only due to the resonant properties of the microcavity. We provide a rigorous derivation of the equations used in…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…