Related papers: Understanding Trap States in InP and GaP Quantum D…
Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
The coherence and fidelity of quantum dot (QD) spin qubits are fundamentally limited by charge noise arising from electrically active trap states at oxide interfaces, heterostructure boundaries, and within the bulk semiconductor. These…
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…
We theoretically investigate the robustness of cluster states in charge qubit system based on quantum dot (QD) and double quantum point contact (DQPC). Trap state is modeled by an island structure in DQPC and represents a dynamical…
We propose a quantum science platform utilizing the dipole-dipole coupling between donor-acceptor pairs (DAPs) in wide bandgap semiconductors to realize optically controllable, long-range interactions between defects in the solid state. We…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
The one-particle density of states (1P-DOS) in a system with localized electron states vanishes at the Fermi level due to the Coulomb interaction between electrons. Derivation of the Coulomb gap uses stability criteria of the ground state.…
Within Current Density Functional Theory, we have studied a quantum dot made of 210 electrons confined in a disk geometry. The ground state of this large dot exhibits some features as a function of the magnetic field (B) that can be…
A study of magneto-transport through quantum dots is presented. The model allows to analyze tunnelling both from bulk-like contacts and from 2D accumulation layers. The fine features in the I-V characteristics due to the quantum dot states…
We performed measurements on a quantum dot and a capacitively coupled quantum point contact by using the sharp metallic tip of a low-temperature scanning force microscope as a scanned gate. The quantum point contact served as a detector for…
The entanglement dynamics of two independent qubits each embedded in a structured environment under conditions of inhibition of spontaneous emission is analyzed, showing entanglement trapping. We demonstrate that entanglement trapping can…
In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Physics based numerical simulation has been carried out to probe the sub-gap density of states (DOS) and underlying electron transport properties of amorphous oxide based thin film transistors (TFTs). The DOS model of TFTs consists of…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
We show that it is possible to reach one of the ultimate goals of organic electronics: producing organic field-effect transistors with trap densities as low as in the bulk of single crystals. We studied the spectral density of localized…
Structural defects and chemical impurities exist in organic semiconductors acting as trap centers for the excited states. This work presents a novel analytical model to calculate the trapping and detrapping rates between two Gaussian…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…