Related papers: Efficient calculation of carrier scattering rates …
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Electron-defect ($e$-d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of $e$-d…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
In this work, we employed non-equilibrium Green's function to investigate the electron transport properties in the nanowire with the presence of scatterings. The scattering mechanism is modelled by using the concept of B\"uttiker probe. The…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
We devise a methodology for charge, heat, and entropy transport driven by carriers with finite lifetimes. Combining numerical simulations with analytical expressions for low temperatures, we establish a comprehensive and thermodynamically…
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…
We investigate nonlinear transport properties of quantum conductors in response to both electrical and thermal driving forces. Within scattering approach, we determine the nonequilibrium screening potential of a generic mesoscopic system…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. However, the current 2D semiconductors suffer from intrinsically low carrier mobility at room temperature, which…
We performed direct calculations of carrier hopping rates in strongly disordered conjugated polymers based on the atomic structure of the system, the corresponding electronic states and their coupling to all phonon modes. We found that the…
A first-principles informed approach to the calculation of Lorenz numbers for complex thermoelectric materials is presented and discussed. Example calculations illustrate the importance of using accurate band structures and energy-dependent…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using…
Structurally anisotropic materials are ubiquitous in several application fields, yet their accurate optical characterization remains challenging due to the lack of general models linking their scattering coefficients to the macroscopic…
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…
The metallic state of high temperature cuprate superconductors is markedly different from that of textbook metals. The origin of this unconventional state, characterized by unusual and distinct temperature dependences in the transport…
An efficient first principles method was developed to calculate spin transfer torques in layered system with noncollinear magnetization. The complete scattering wave function is determined by matching the wave function in the scattering…