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Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
We combine femtosecond electron diffuse scattering experiments and first-principles calculations of the coupled electron-phonon dynamics to provide a detailed momentum-resolved picture of the ultrafast lattice thermalization in a thin film…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…
We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e. a fluctuating "field" $Q$, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced…
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…
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…
Negative refraction of coherent phonons is crucial for thermal management and quantum information processing, but it remains unrealized because achieving the suitable dispersion for negative refraction simultaneously with long-range…
The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-1500 K. In pristine UN, temperature-dependent calculations…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…