Related papers: Hybrid functional calculations of the Al impurity …
The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density-functional theory has shown that it can provide useful first-principles predictions for both the hyperfine…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
We report time-resolved photoluminescence spectra of point defects in amorphous silicon dioxide (silica), in particular the decay kinetics of the emission signals of extrinsic Oxygen Deficient Centres of the second type from singlet and…
We address the electron transport characteristics in bulk half-Heusler alloys with their compositions tuned to the borderline between topologically nontrivial semi-metallic and trivial semiconducting phases. The precise first-principles…
Ultrafast vibrational dynamics of inorganic-organic hybrid lead halide perovskite CH3NH3PbI$ in the room-temperature tetragonal phase is investigated under moderate photoexcitation slightly below the band gap. Time-resolved optical Kerr…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Optimally extracting information from measurements performed on a physical system requires an accurate model of the measurement interaction. Continuously probing the collective spin of an Alkali atom cloud via its interaction with an…
We present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration interaction procedure were used to perform…
This work explores the Zn vacancy in ZnO using hybrid density functional theory calculations. The Zn vacancy is predicted to be an exceedingly deep polaronic acceptor that can bind a localized hole on each of the four nearest-neighbor O…
Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with…
Because of its inherent 2-D character, the eigenvalue equation for the hindered rotation around a normal cation site of an off-center impurity nearest-neighboring an F center is the well-known Mathieu equation. We present an overview of…
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $\delta$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…
High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as…
We use photoluminescence spectroscopy of ''bright'' and ''dark'' exciton states in single InP/GaInP quantum dots to measure hyperfine interaction of the valence band hole with nuclear spins polarized along the sample growth axis. The ratio…
We report a study by electron paramagnetic resonance (EPR) on the E'_\alpha point defect in amorphous silicon dioxide (a-SiO2). Our experiments were performed on gamma-ray irradiated oxygen-deficient materials and pointed out that the 29Si…
The exchange coupling of the spins of two electrons in double well potentials in a semiconductor background is calculated within the Heitler-London (HL) approximation. Atomic and quantum dot types of confining potentials are considered, and…