相关论文: Thermal conductivity of 3C-SiC from configuration …
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Electron-phonon superconductors at high pressures have displayed the highest values of critical superconducting temperature $T_c$ on record, now rapidly approaching room temperature. Despite the importance of high-$P$ superconductivity in…
Phonon-mediated thermal conductivity, which is of great technological relevance, fundamentally arises due to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
Thermal conductivity is a critical material property in numerous applications, such as those related to thermoelectric devices and heat dissipation. Effectively modulating thermal conductivity has become a great concern in the field of heat…
The thermal conductivity of a freestanding single-crystal silicon membrane may be reduced significantly by attaching nanoscale pillars on one or both surfaces. Atomic resonances of the nanopillars locally and intrinsically couple with the…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
We studied the phononic heat transfer through an atomic dielectric wire with both infinite and finite lengths by using a model Hamiltonian approach. At low temperature under ballistic transport, the thermal conductance contributed by each…
We use the two dimensional extended Hubbard Hamiltonian with the position of the attractive potential as a variable parameter with a BCS type approach to study the interplay between the superconductor transition temperature $T_c$ and hole…
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…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
Electron excitations at silicon and 3C-SiC surfaces caused by an intense femtosecond laser pulse can be calculated by solving the time-dependent density functional theory and the Maxwell's equation simultaneously. The energy absorption,…
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness beyond a few atomic layers. Here we establish a novel mechanism…
In this work we study, theoretically, electronic mobility of the silicon carbide semiconductor in the 3C phase, named 3C-SiC. 3C-SiC has shown great potential for applications in extreme conditions. Thus, the study of the electronic…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…
Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation.…
Electron-lattice interactions play a prominent role in quantum materials, making a deeper understanding of direct routes to phonon-mediated high-transition-temperature ($T_{\mathrm{c}}$) superconductivity desirable. However, it has been…
Understanding heat conduction in defective silicon is crucial for electronics and thermoelectrics. Conventional understanding relies on phonon gas picture, treating defects as scattering centers that reduce phonon lifetimes without altering…