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The electron-phonon coupling (EPC) is a ubiquitous interaction in condensed systems and plays a vital role in shaping the electronic properties of materials. Yet, achieving coherent manipulation of electron-phonon coupling has posed a…
Wave packets provide a well established and versatile tool for studying time-dependent effects in molecular physics. Here, we demonstrate the application of wave packets to mesoscopic nanodevices at low temperatures. The electronic…
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less computational cost than atomistic models, making…
Spin-phonon interactions have a dual role in emerging spin-based quantum technologies. While they can be a limitation to device performance through decoherence, they also serve as a critical resource for coherent spin control, detection,…
The electron-phonon interaction (EPI) in transition metal diborides TB_2 (T=Zr, Nb, Ta) is investigated by point-contact (PC) spectroscopy. The PC EPI functions were recovered and the EPI parameters lambda<0.1 were estimated for all three…
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects.…
We investigate the numerical behavior of the Eliashberg equations for phonon-mediated superconductivity, incorporating normal-state self-energy calculations within the consistent $GW_{0}$ approximation. We account for the full wavenumber…
The electron-phonon interaction corresponding to the Holstein model (with Coulomb repulsion) is simulated in infinite dimensions using a novel quantum Monte Carlo algorithm. The thermodynamic phase diagram includes commensurate…
The spectral and transport properties of strongly correlated metals, such as SrVO$_3$ (SVO), are widely attributed to electron-electron ($e$-$e$) interactions, with lattice vibrations (phonons) playing a secondary role. Here, using…
In the present work, we have tried to investigate the importance of electronic correlation on transport properties and phononic states of Vanadium (V). The temperature-dependent electrical resistivity ($\rho$) and electronic part of thermal…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
We study the interplay between the electron-phonon (e-ph) and on-site electron-electron (e-e) interactions in a three-orbital Hubbard-Holstein model on an extended one-dimensional lattice using determinant quantum Monte Carlo. For weak e-e…
Quantum transport can be simulated with ultracold atoms by employing spin superpositions of fermions interacting with spin-dependent potentials. Here we first extend this scheme to an arbitrary number of spin components so as to allow…
The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures…
Black phosphorus (BP) exhibits highly anisotropic properties and dynamical behavior that are unique even among two-dimensional and van der Waals (vdW) layered materials. Here, we show that an interlayer lattice contraction and concerted,…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
We predict an additional thermal transport pathway across metal/non-metal interfaces with large electron-phonon non-equilibrium via evanescent radiative heat transfer. In such systems, electron scattering processes vary drastically and can…
Hexagonal boron nitride (hBN), having an in-plane hexagonal structure in the sp2 arrangement of atoms, proclaims structural similarity with graphene with only a small lattice mismatch. Despite having nearly identical atomic arrangements and…
We theoretically investigate the high-temperature thermodynamics of a strongly interacting trapped Fermi gas near either s-wave or p-wave Feshbach resonances, using a second order quantum virial expansion. The second virial coefficient is…