相关论文: Temperature effects on the electronic band structu…
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…
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
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 present work, we show the importance of temperature dependent energy band gap, E$_{g}$(T), in understanding the high temperature thermoelectric (TE) properties of material by considering LaCoO$_{3}$ (LCO) and ZnV$_{2}$O$_{4}$ (ZVO)…
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…
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…
We study the effects of temperature on the topological nature of ZrTe$_5$, which sits near the phase boundary between strong and weak topological insulating orders. Using first-principles calculations, we show that the band gap and the…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the…
A topological phase transition from a trivial insulator to a $\mathbb{Z}_2$ topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials, these phases are separated by a gapless Weyl semimetal…
Temperature dependence of the electron spin $g$ factors in bulk CdTe and InP are calculated and compared with experiment. It is assumed that the only modification of the band structure related to temperature is a dilatation change in the…
Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this strategy of designing efficient thermoelectric materials is…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Optical and Hall-effect measurements have been performed on single crystals of Pb$_{0.77}$Sn$_{0.23}$Se, a IV-VI mixed chalcogenide. The temperature dependent (10--300 K) reflectance was measured over 40--7000 cm$^{-1}$ (5--870 meV) with an…
Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra.…
Lead halide perovskites are causing a change of paradigm in photovoltaics. Among other peculiarities, these perovskites exhibit an atypical temperature dependence of the fundamental optical gap: It decreases in energy with decreasing…
We explore the effect of temperatures between 80 and 720 K on the energy and linewidth of zone-center transverse (TO) and longitudinal (LO) optical phonons in bulk gallium phosphide (GaP) using Fourier transform infrared ellipsometry from…
The effect of K and K-Na substitution for Pb atoms in the rock salt lattice of PbTe was investigated to test a hypothesis for development of resonant states in the valence band that may enhance the thermoelectric power. We combined high…
PbTe is a leading mid-range thermoelectric material with a $zT$ that has been enhanced by, amongst other methods, band engineering. Here we present an experimental study of the Hall effect, quantum oscillations, specific heat, and electron…