相关论文: First-principles study of UO$_2$ lattice thermal-c…
We investigate the superconducting mechanism and the transition temperature of heav y fermion superconductor UPd_2Al_3 on the basis of a single band two-dimensional Hubbard model on triangular lattice, whi ch represents the most heavy band…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here,…
We derive analytical expressions for the spectral moments of the dynamical response functions of the Hubbard model using the high-temperature series expansion. We consider generic dimension $d$ as well as the infinite-$d$ limit, arbitrary…
We investigate the effect of confinement and orientation on the phonon transport properties of ultra-thin silicon layers of thicknesses between 1 nm-16 nm. We employ the modified valence force field method to model the lattice dynamics and…
Inorganic clathrates such as Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ commonly exhibit very low thermal conductivities. A quantitative computational description of this important property has proven difficult, in part due to…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
Nanostructured superlattices have been the focus of many researchers due to their physical and manipulatable properties. They aim to find promising materials for new electronic and thermoelectric devices. In the present study, we…
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of a given phonon mode, MFP…
Time-domain femtosecond laser spectroscopic measurements of the ultrafast lattice dynamics in 2H-MoTe2 bulk crystals were carried out to understand the carrier-phonon interactions that govern electronic transport properties. An unusually…
Thermal transport, generally mediated by the direct microscopic exchange of kinetic energy via lattice phonons, can also be modified by contributions from additional quasiparticles, such as electrons and magnons. However, a comprehensive…
We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon…
In this work, we report thermal conductivity(k) of magnesium telluride (MgTe) with various crystallographic phases such as rocksalt, zincblende, wurtzite and nickel arsenic (NiAs) using density functional theory and Boltzmann transport…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
The study of bosonic modes that couple to the charge carriers is a key element in understanding superconductivity. Lee et al. have used atomic-resolution scanning tunneling spectroscopy (STM) in an attempt to extract the spectrum of of…
The thermal conductivities of pristine and defective tungsten diselenide (WSe2) are investigated by using equilibrium molecular dynamics method. The thermal conductivity of WSe2 increases dramatically with size below a characteristic with…