Related papers: Improved Calculation of Acoustic Deformation Poten…

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…

Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…

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…

A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…

In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…

The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…

We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…

Phonon spectrum of cubic barium zirconate is calculated from first principles using the density functional theory. Unstable phonon mode with the $R_{25}$ symmetry in the phonon spectrum indicates an instability of the cubic structure with…