相关论文: Carrier Mobility of Strongly Anharmonic Materials …
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
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 develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
The Kubo-Greenwood (KG) formula is often used in conjunction with Kohn-Sham (KS) density functional theory (DFT) to compute the optical conductivity, particularly for warm dense mater. For applying the KG formula, all KS eigenstates and…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…
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…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…
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…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
We present a review of some results concerning electronic transport properties of quasicrystals. After a short introduction to the basic concepts of quasiperiodicity, we consider the experimental transport properties of electrical…