相关论文: Finite temperature electronic structure of Diamond…
Electron transfer coupled to a collective vibronic degree of freedom is studied in strongly condensed phase and at lower temperatures where quantum fluctuations are essential. Based on an exact representation of the reduced density matrix…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
We present a theory for the rate of energy exchange between electrons and ions -- also known as the electron-ion coupling factor -- in physical systems ranging from hot solid metals to plasmas, including liquid metals and warm dense matter.…
The electron-doped silicene under the influence of the biaxial tensile strain is predicted to be the phonon-mediated superconductor. By using the Eliashberg formalism, we investigate the thermodynamic properties of the superconducting…
We use a combination of a many-body model analysis with an ab initio band structure calculation to derive the temperature dependent electronic quasiparticle structure of the rare-earth metal Gadolinium. As a local-moment system Gd is…
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…
We have performed optical microscopy, micro-photoelectron spectroscopy, and micro-Raman scattering measurements on Y$_{0.63}$Ca$_{0.37}$TiO$_3$ single crystals in order to clarify the interplay between the microstructure and the temperature…
The influence of the transient thermal effects on the partition of the energy of selfrecoils in germanium and silicon into energy eventually given to electrons and to atomic recoils respectively is studied. The transient effects are treated…
Low temperature ($\sim$ 20~K) electron irradiation with 2.5 MeV relativistic electrons was used to study the effect of controlled non-magnetic disorder on the normal and superconducting properties of the type-II Dirac semimetal PdTe$_2$. We…
We present an ab-initio study of the temperature dependent elastic constants of BAs, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
Unlike in many other semiconductors, the band gap of PbTe increases considerably with temperature. We compute the thermoelectric transport properties of n-type PbTe from first principles including the temperature variation of the electronic…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…
In this paper, a theoretical journey from electronic to magneto-caloric effect has been shown through the magnetic properties of aluminium induced yttrium chromate. The ground state electronic band structure and density of states have been…
We study the effects of temperature on the band structure of the Bi$_2$Se$_3$ family of topological insulators using first-principles methods. Increasing temperature drives these materials towards the normal state, with similar…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
To better understand the many effects of temperature on the optical properties of metals, we experimentally and theoretically quantify the electron vs. phonon contributions to the thermoreflectance spectra of gold. We perform a series of…