Related papers: Lattice dynamics and electron-phonon coupling calc…
We present a lattice dynamics study of orthorhombic antimony sulphide (Sb2S3) obtained using density-functional calculations in conjunction with the supercell force-constant method. The effect of Born effective charges is taken into account…
We explore a novel coupling mechanism of electrons with the transverse optical (TO) phonon branch in a regime when the TO mode becomes highly anharmonic and drives the ferroelectric phase transition. We show that this anharmonicity, which…
The influence of carbon deficiency on superconductivity of MgCNi$_{3}$ is investigated by specific heat measurements in the normal and superconducting state. In order to perform a detailed analysis of the normal state specific heat, a…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
The recent observation of replica bands in single-layer FeSe/SrTiO$_3$ by angle-resolved photoemission spectroscopy (ARPES) has triggered intense discussions concerning the potential influence of the FeSe electrons coupling with substrate…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
The superconductor at the LaAlO3-SrTiO3 interface provides a model system for the study of two-dimensional superconductivity in the dilute carrier density limit. Here we experimentally address the pairing mechanism in this superconductor.…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
Hadronic matrix elements of proton decay are essential ingredients to bridge the grand unification theory to low energy observables like proton lifetime. In this paper we non-perturbatively calculate the matrix elements, relevant for the…
The coupling between lattice vibration quanta and valence electrons can induce charge density modulations and decisively influence the transport properties of materials, e.g. leading to conventional superconductivity. In high critical…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…
High-resolution electron energy loss spectroscopy measurements have been carried out on an optimally doped cuprate Bi2Sr2CaCu2O8+{\delta}. The momentum-dependent linewidth and the dispersion of an A1 optical phonon are obtained. Based on…
We demonstrate how supercell implementations of conventional lattice dynamical calculations can be used to determine the extent and nature of disorder-induced broadening in the phonon dispersion spectrum of disordered crystalline materials.…
Here we present four independent advances which facilitate the computation of phonons and their interactions from first-principles. First, we implement a group-theoretical approach to construct the order N Taylor series of a d-dimensional…
The naturally weak spin-orbit coupling in Graphene can be largely enhanced by adatom deposition (e.g. Weeks et al. Phys. Rev. X 1, 021001 (2011)). However, the dynamics of the adatoms also induces a coupling between phonons and the electron…
Vibration properties of Zn(1-x)Be(x)Se, a mixed II-VI semiconductor haracterized by a high contrast in elastic properties of its pure constituents, ZnSe and BeSe, are simulated by first-principles calculations of electronic structure,…
The paper is focused on the dynamic homogenization of lattice-like materials with lumped mass at the nodes to obtain energetically consistent models providing accurate descriptions of the acoustic behavior of the discrete system. The…
In this letter, we report that the special coupling between Dirac fermion and lattice vibrations, in other words, electron-phonon coupling (EPC), in silicene layers on Ag(111) surface was probed by an in-situ Raman spectroscopy. We find the…
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…