Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals
Many low-thermal-conductivity (κ L) crystals show intriguing temperature (T) dependence of
κ L: κ L∝ T− 1 (crystal-like) at intermediate temperatures whereas weak T-dependence …
κ L: κ L∝ T− 1 (crystal-like) at intermediate temperatures whereas weak T-dependence …
The effect of Janus asymmetry on thermal transport in SnSSe
Several ternary “Janus” metal dichalcogenides such as {Mo, Zr, Pt}-SSe have emerged as
candidates with significant potential for optoelectronic, piezoelectric, and thermoelectric …
candidates with significant potential for optoelectronic, piezoelectric, and thermoelectric …
Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The …
In this contribution we assess the performance of two different exchange-correlation
functionals in the first-principles prediction of the lattice thermal conductivity of bulk …
functionals in the first-principles prediction of the lattice thermal conductivity of bulk …
First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder
The standard theoretical understanding of the lattice thermal conductivity κ ℓ of
semiconductor alloys assumes that mass disorder is the most important source of phonon …
semiconductor alloys assumes that mass disorder is the most important source of phonon …
Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si
The mechanisms causing the reduction in lattice thermal conductivity in highly P-and B-
doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by …
doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by …
Efficient construction of linear models in materials modeling and applications to force constant expansions
Linear models, such as force constant (FC) and cluster expansions, play a key role in
physics and materials science. While they can in principle be parametrized using regression …
physics and materials science. While they can in principle be parametrized using regression …
Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering
We calculate the thermal conductivity (κ) of highly N-and B-doped cubic silicon carbide (SiC)
with defect concentrations (C def) from 10 16 to 10 21 cm− 3 and compare the relative …
with defect concentrations (C def) from 10 16 to 10 21 cm− 3 and compare the relative …
Effective dynamics in lattices with random mass perturbations
We consider a one-dimensional mono-atomic lattice with random perturbations of masses
spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest …
spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest …
Ab initio lattice thermal conductivity of bulk and thin-film α-Al2O3
The thermal conductivities (κ) of bulk and thin-film α-Al2O3 are calculated from first
principles using both the local density approximation (LDA) and the generalized gradient …
principles using both the local density approximation (LDA) and the generalized gradient …
Success and breakdown of the T-matrix approximation for phonon-disorder scattering
We examine the validity of the widely used T-matrix approximation for treating phonon-
disorder scattering by implementing an unfolding algorithm that allows simulation of disorder …
disorder scattering by implementing an unfolding algorithm that allows simulation of disorder …