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We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical properties can be controlled by doping in electric…
Two-dimensional materials (2DMs) have been widely investigated because of their potential for heterogeneous integration with modern electronics. However, several major challenges remain, such as the deposition of high-quality dielectrics on…
Dielectrics' refractive index limits photonics miniaturization. By coupling light to metal's free electrons, plasmonic devices achieve deeper localization, which scales with the device geometric size. However, when localization approaches…
Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent $\Delta$SCF (TD$\Delta$SCF), a novel linear-response scheme…
Thin-film lithium niobate (TFLN) electro-optic modulators are attractive for high-speed optical interconnects, but scalable transmitter architectures require not only high modulation bandwidth but also multi-channel optical power…
The complete subgap defect density of states (DoS) is measured using the ultrabroadband (0.15 to 3.5 eV) photoconduction response from p-type thin-film transistors (TFTs) of tin oxide, SnO, and copper oxide, Cu$_2$O. The TFT photoconduction…
The mid-infrared (MIR) spectral regime is central to applications including remote sensing, precision spectroscopy, higher harmonic generation, and free-space optical communication. However, coherent and broadband MIR modulation remains…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
The heterointerfaces at complex oxides have emerged as a promising platform for discovering novel physical phenomena and advancing integrated sensing, storage, and computing technologies. Nevertheless, achieving precise control over a…
Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single electronic state…
Decoherence in superconducting qubits is dominated by defects that reside at amorphous interfaces. Interaction with discrete defects results in dropouts that complicate qubit operation and lead to nongaussian tails in the distribution of…
Slip intermittency and stress oscillations in titanium alloy Ti-7Al-O that were observed using in-situ far-field high energy X-ray diffraction microscopy (ff-HEDM) are investigated using a discrete dislocation plasticity (DDP) model. The…
A conformal dispersive finite-difference time-domain (FDTD) method is developed for the study of one-dimensional (1-D) plasmonic waveguides formed by an array of periodic infinite-long silver cylinders at optical frequencies. The curved…
Background: Direct measurement of the electric dipole moment (EDM) of the neutron lies in the future; measurement of a nuclear EDM may well come first. The deuteron is one nucleus for which exact model calculations are feasible. Purpose: We…
{\it Ab initio} investigations of the full static dielectric response and Born effective charge of BN nanotubes (BN-NTs) have been performed for the first time using finite electric field method. It is found that the ionic contribution to…
As silicon transistors scale toward future technology nodes, three-dimensional architectures -- including gate-all-around (GAA) nanoribbon and complementary field-effect transistors (CFETs) -- require channel widths in the tens of…
Steep transistors are crucial in lowering power consumption of the integrated circuits. However, the difficulties in achieving steepness beyond the Boltzmann limit experimentally have hindered the fundamental challenges in application of…