Related papers: Carrier Mobility of Strongly Anharmonic Materials …
Currently, the most common method to calculate transport properties for materials under extreme conditions is based on the phenomenological Kubo-Greenwood method. The results of an inquiry into the justification and context of that model…
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…
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…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…
We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals,…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
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…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
Exploring the transport properties of different materials brings new avenue for basic understanding of emergent phenomena and practical applications in many different fields. Here, we report a program named as TRACK (TRAnsport properties…
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
The transport coefficients of quark matter at non-zero chemical potential and temperature are computed within the two-flavor Nambu--Jona-Lasinio model. We apply the Kubo formalism to obtain the thermal ($\kappa$) and electrical ($\sigma$)…