Related papers: First-Principles Prediction of Electronic Transpor…

The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…

The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…

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…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

First-principles investigations of electron-phonon interactions (EPIs) play a crucial role in understanding a wide range of phenomena in physics and materials science. Among various approaches, the finite difference method offers a direct…

Advancement in manufacturing methods enable designing so called metamaterials with a tailor-made microstructure. Microstructure affects materials response within a length-scale, where we model this behavior by using the generalized…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…

Machine learning has emerged as a potent computational tool for expediting research and development in solid oxide fuel cell electrodes. The effective application of machine learning for performance prediction requires transforming…

We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…

The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…

In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…

Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…

Technological advances are in part enabled by the development of novel manufacturing processes that give rise to new materials or material property improvements. Development and evaluation of new manufacturing methodologies is labor-,…

Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…

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,…