相关论文: Revisiting the Formulation of Charged Defect in So…
The coherent behavior of the single electron and single nuclear spins of a defect center in diamond and a 13C nucleus in its vicinity, respectively, are investigated. The energy levels associated with the hyperfine coupling of the electron…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
During the past century, there has been considerable discussion and analysis of the motion of a point charge, taking into account "self-force" effects due to the particle's own electromagnetic field. We analyze the issue of "particle…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…
Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce…
The sensitivity of the PbF molecule to the electron electric dipole moment has motivated detailed microwave spectroscopy. Previous theoretical approaches cannot fully explain the spectra. In turn, the explanation from "first principles" is…
The paper contains a systematic, model-independent treatment of electric dipole (E1) transitions in heavy quarkonium. Within the effective field theory framework of potential non-relativistic QCD (pNRQCD), we derive the complete set of…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
It is shown that the account for the proton charge form factor in the Coulomb corrections to the electron-proton scattering cross section noticeably diminishes the difference between the value of the proton charge radius $r_{\mathrm{E}}$,…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
The negatively charged nitrogen-vacancy defect ($N-V^-$ center) in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the…
Motivated by the century-old problem of modeling the electron as a pointlike particle with finite self energy, we develop a new class of nonlinear perturbations of Maxwell's electrodynamics inspired by, but distinct from, the Born--Infeld…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…