相关论文: Defect Phonon Renormalization during Nonradiative …

Nonradiative carrier recombination at semiconductor deep centers is of great importance to both fundamental physics and device engineering. In this letter, we provide a revised analysis of K. Huang's original nonradiative multi-phonon (NMP)…

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…

Nonradiative carrier recombination is of both great applied and fundamental importance.But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative…

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of…

Generation-recombination interband transitions via acoustic phonons are allowed in a disordered graphene because of violation of the energy-momentum conservation requirements. The generation-recombination processes are analyzed for the case…

We show that a quantum phase transition can occur in a phonon system in the presence of dislocations. Due to the competing nature between the topological protection of the dislocation and anharmonicity, phonons can reach a quantum critical…

We study the effect of acoustic phonons on the quantum phase transition in the O($N$) model. We develop a renormalization group analysis near (3+1) space-time dimensions and derive the RG equations using an $\epsilon$-expansion. Our results…

A nonperturbative theory of multiphonon anharmonic transitions between energy levels of a local mode is presented. It is shown that the rate of transitions rearranges near the critical level number $n_{cr}$: at smaller $n$ the process slows…

Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…

We present a comprehensive theoretical treatment of the effect of electron-phonon interactions in molecular transistors, including both quantal and classical limits and we study both equilibrated and out of equilibrium phonons. We present…

A rate equation formalism is used to determine the effect of electron-phonon coupling on the conductance of a molecule. Interplay between the phonon-induced renormalization of the density of states on the quantum dot and the phonon-induced…

We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…

We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…

Quantum error correction will be an essential ingredient in realizing fault-tolerant quantum computing. However, most correction schemes rely on the assumption that errors are sufficiently uncorrelated in space and time. In superconducting…

Nanoscale defects such as dislocations, have a significant impact on the phonon thermal transport properties in non-metallic materials. To unravel these effects, understanding of defect phonon modes is essential. Herein, at the atomic…

The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…

The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…

Repeated quantum non-demolition measurement is a cornerstone of quantum error correction protocols. In superconducting qubits, the speed of dispersive state readout can be enhanced by increasing the power of the readout tone. However, such…

Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…