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The coupling of electrons to phonons (electron-phonon coupling) is crucial for the existence of various phases of matter, in particular superconductivity and density waves. Here, we devise a theory that incorporates the quantum geometry of…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
We have developed a contact-less technique for the real time measurement of a-thermal (Cooper-pair breaking) phonons in an absorber held at sub-Kelvin temperatures. In particular, a thin-film aluminum superconducting resonator was realized…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Predicting the critical temperature $T_c$ of new superconductors is a notoriously difficult task, even for electron-phonon paired superconductors for which the theory is relatively well understood. Early attempts by McMillan and Allen and…
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.…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
Using electronic structure calculation we study the superconducting properties of the theoretically-devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling ($\lambda=0.62$) and the phonon frequency logarithmic…
A theory of electron-phonon mediated superconductivity requires the knowledge of full phonon spectrum to calculate superconducting transition temperature, T$_c$. However, there is no experimental technique which can measure phonon spectrum…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize…
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…
The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated…
We have studied the lattice dynamics, electron-phonon coupling, and superconducting properties of $\alpha$-MoB$_2$, as a function of applied pressure, within the framework of density functional perturbation theory using a mixed-basis…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…