Related papers: kALDo 2.0: Scalable Thermal Transport from First P…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
One of the most accurate approaches for calculating lattice thermal conductivity, $\kappa_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
This thesis is divided into two major parts. Part I provides an overview of some of the most important formalisms of transport theory, while Part II provides a presentation and discussion of my own work. The order in which these parts are…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
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…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We have developed an efficient simulation tool 'GOLLUM' for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges…
Topological materials hold great promise for developing next-generation devices with transport properties that remain resilient in the presence of local imperfections. However, their susceptibility to thermal noise has posed a major…
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…