相关论文: Cd-vacancy and Cd-interstitial complexes in Si and…

We compare the conductance of an undoped graphene sheet with a small region subject to an electrostatic gate potential for the cases that the dynamics in the gated region is regular (disc-shaped region) and classically chaotic (stadium).…

We formulate the effective field theory (EFT) of vector-tensor gravity for perturbations around an arbitrary background with a ${\it timelike}$ vector profile, which can be applied to study black hole perturbations. The vector profile…

We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…

We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…

The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…

Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…

Present work investigates the structural, electronic and magnetic properties of wurtzite (0001) GaN nanowires (NWs) doped with Gd and point defects by employing the GGA+U approximation. We find that Ga vacancies (VGa) exhibit lower…

The creation of light-matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we investigate the effect of electronic…

We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…

Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…

In this work, we investigate the impact of Fabry-Perot (FP) cavities formed between a fiber array and a silicon chip during edge-coupled testing of photonic integrated circuits (PICs). Our results show that subwavelength variations in the…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter sampling approach based on the Bayesian Error Estimation…

Charge traps in the semiconductor bulk (bulk charge traps) make it difficult to predict the electric field within wide-bandgap semiconductors. The issue is the daunting number of bulk charge-trap candidates which means the treatment of bulk…

The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…

Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

The Forbush decrease (FD) of cosmic rays is an important probe of the interplanetary environment disturbed by solar activities. In this work, we study the properties of 8 FDs electrons (including positrons) between 2 GeV and 20 GeV from…

Charge density waves (CDWs) are understood in great details in one dimension, but they remain largely enigmatic in two dimensional systems. In particular, numerous aspects of the associated energy gap and the formation mechanism are not…