Related papers: Temperature-dependent Electronic Spectral Function…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
A combined experimental and theoretical study of very-low-energy electron diffraction at the (0001) surface of 2H-NbSe2 is presented. Electron transmission spectra have been measured for energies up to 50 eV above the Fermi level with k||…
We investigate the thermodynamics of model systems exhibiting two-scale fractal spectra. In particular, we present both analytical and numerical studies on the temperature dependence of the vibrational and electronic specific heats. For…
We report a fully {\it ab-initio} calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap…
We have evaluated wavevector-dependent electronic spectral functions for integer and fractional quantum Hall edge states using a chiral Luttinger liquid model. The spectral functions have a finite width and a complicated line shape because…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
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…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
We investigated the nonequilibrium electronic structure of 2H-NbSe$_2$ by time- and angle-resolved photoemission spectroscopy. We find that the band structure is distinctively modulated by strong photo-excitation, as indicated by the…
Multi-temperature models are nowadays often used to quantify the ultrafast electron-phonon (boson) relaxations and coupling strengths in advanced quantum solids. To test their applicability we study the time evolution of the electron…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
In this work we investigate temperature dependence of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein model by a…
Certain lattice wave systems in translationally invariant settings have one or more spectral bands that are strictly flat or independent of momentum in the tight binding approximation, arising from either internal symmetries or fine-tuned…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The electron band structure of graphene on SrTiO3 substrate has been investigated as a function of temperature. The high-resolution angle-resolved photoemission study reveals that the spectral width at Fermi energy and the Fermi velocity of…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…