Related papers: Accurate Electron-phonon Interactions from Advance…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Electron-phonon coupling (EPC) is one of the most common and fundamental interactions in solids. It not only dominates many basic dynamic processes like resistivity, thermal conductivity etc, but also provides the pairing glue in…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the high-T_c superconductor YBa_2Cu_3O_7 within the framework of density functional perturbation theory using a mixed-basis pseudopotential…
We investigate the ${\rm H_3S}$ phase of sulphur hydride under high pressure $\simeq$ 200 GPa by means of {\it ab-initio} calculations within the framework of the density-functional theory (DFT) with the PBE0 hybrid exchange-correlation…
We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties…
Electron-phonon coupling (EPC) is foundational in condensed matter physics, determining intriguing phenomena and properties in both conventional and quantum materials. In this manuscript, we propose and demonstrate a novel two dimensional…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
Establishing a minimal microscopic model for cuprates is a key step towards the elucidation of a high-$T_c$ mechanism. By a quantitative comparison with a recent \emph{in situ} angle-resolved photoemission spectroscopy measurement in doped…
The strong coupling Eliashberg theory plus vertex correction is used to calculate maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, crossover behaviors are found when…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Using high resolution angle-resolved photoemission data in conjunction with that from neutron and other probes, we show that electron-phonon (el-ph) coupling is strong in cuprates superconductors and it plays an important role in pairing.…
Utilizing Migdal-Eliashberg theory of superconductivity within the first-principles calculations, we work out the role of electron-phonon coupling (EPC) and anisotropic superconducting properties of a recently discovered [Appl. Phys. Lett.…
Electron--phonon (e--ph) coupling governs electrical resistivity, hot-carrier cooling, and critically, thermal transport in solids. Recent first-principles advances now predict e--ph limited thermal conductivity from d-band metals and…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
The appearance of certain spectral features in one-dimensional (1D) cuprate materials has been attributed to a strong, extended attractive coupling between electrons. Here, using time-dependent density matrix renormalization group methods…