相关论文: First principles Kinetic-Collective thermal conduc…

The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective…

We present a model which deepens into the role that normal scattering has on the thermal conductivity in semiconductor bulk, micro and nanoscale samples. Thermal conductivity as a function of the temperature undergoes a smooth transition…

Several hitherto unexplained features of thermal conductivity in group IV materials, such as the change in the slope as a function of sample size for pure vs. alloyed samples and the fast decay in thermal conductivity for low impurity…

In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…

Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

We propose empirical formulae of the electrical conductivity sigma and thermal conductivity for elemental metals such as Na, Cu or Fe at room temperature ranges. Assuming the relaxation time is given by the Planck constant divided by pai…

In this work, we demonstrate the correspondence between first principle calculations and experimental measurements of size effects on thermal transport in SiGe alloys. Transient thermal grating (TTG) is used to measure the effective thermal…

The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…

In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the force-displacement data from density functional theory…

Designing and searching for a high thermal conductivity material in both bulk and nanoscale is highly demanding for electronics cooling. In this work, we studied the thermal conductivity of 2H-Germanium Carbide(2H-GeC) using first…

In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…

We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…

We discuss the thermal conductivity of a chain of coupled rotators, showing that it is the first example of a 1d nonlinear lattice exhibiting normal transport properties in the absence of an on-site potential. Numerical estimates obtained…

Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…

Magnesium Selenide (MgSe) is a wide bandgap semiconductor with applications in optoelectronics and energy conversion technologies. Understanding thermal conductivity (k) of MgSe is critical for optimum design of thermal transport in these…

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is however questionable since the electron-phonon coupling could…