Related papers: Regulate the direct-indirect electronic band gap t…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
A long-held belief is that shock energy induces initiation of an energetic material through an indirect energy up-pumping mechanism involving phonon scattering through doorway modes. In this paper, a 3-phonon theoretical analysis of energy…
A theory of resonant Raman scattering spectroscopy of one dimensional electronic systems is developed on the assumptions that (i) the excitations of the one dimensional electronic system are described by the Luttinger Liquid model, (ii)…
We calculate the electron-phonon scattering and binding in semiconducting carbon nanotubes, within a tight binding model. The mobility is derived using a multi-band Boltzmann treatment. At high fields, the dominant scattering is inter-band…
Understanding charge transfer at oxide interfaces is crucial for designing materials with emergent electronic and magnetic properties, especially in systems where strong electron correlations and spin-orbit coupling coexist.…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…
We conducted a detailed study of electronic transitions and defects induced Urbach tail bands in various functional perovskite oxides (V2O5, BaSnO3, PbZr0.52Ti0.48O3, BiMnO3, and BiFeO3) using diffuse reflectance spectroscopy (DRS). We…
We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…
It is common practice to try to understand electron interactions in metals by defining a hierarchy of energy scales. Very often, the Fermi energy is considered the largest, so much so that frequently bandwidths are approximated as infinite.…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
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…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The range of stimulated Raman scattering (SRS) frequencies covers a domain which at the low end abuts half the laser frequency, omega_0 / 2, according to the simplest SRS theories, corresponding to scatter from electron densities near 1/4…
An influence of the electron-phonon interaction on excitation spectrum and damping in a narrow band electron subsystem of cuprates has been investigated. Within the framework of the t-J model an approach to solving a problem of account of…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
We investigate the effect of strong electron-electron repulsion on the electron-phonon interaction from a Fermi-liquid point of view: the strong interaction is responsible for vertex corrections, which are strongly dependent on the…
We present a theoretical study of the influence of the relativistic effects on electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn) semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used, and the detailed…
The photoluminescence spectra of band-edge transitions in GaN is studied as a function of temperature. The parameters that describe the temperature dependence red-shift of the band-edge transition energy and the broadening of emission line…
The interplay between spin dynamics and lattice vibration has been suggested as an important part of the puzzle of high-temperature superconductivity. Here we report the strong interaction between spin fluctuation and phonon in SmFeAsO, a…