Related papers: Using high multipolar orders to reconstruct the so…
For an fcc crystal with central force interactions and separately for a scalar model on a square lattice, we compute exactly the phonon transmission coefficient $T(\omega)$ through a disordered planar interface between two identical semi -…
Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and linearized phonon Boltzmann equation from first-principles…
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…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
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…
The phonon propagation dynamics in a phononic crystal waveguide, realized via a suspended one-dimensional membrane array with periodic air holes, is investigated as function of its geometry. The bandstructure of the phononic crystal can be…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
The hyperbolic dispersion relation of phonon-polaritons (PhPol) provides high-momentum states, highly directional propagation, subdiffractional confinement, large optical density of states, and enhanced light-matter interactions. In this…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
We propose the synthesis of frequency dispersion of layered structures based on the design of multi-ordered optical filters using nanocircuit concepts. Following the well known insertion loss method commonly employed in the design of…
The presence of topological defects in a material can modify its electrical, acoustic or thermal properties. However, when a group of defects is present, the calculations can become quite cumbersome due to the differential equations that…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and…