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We show clear experimental evidence of co-operative terahertz (THz) dynamics observed below 3 THz (~100 cm-1), for a low-symmetry Zr-based metal-organic framework (MOF) structure, termed MIL-140A [ZrO(O2C-C6H4-CO2)]. Utilizing a combination…
The High-Acceptance DiElectron Spectrometer (HADES) at GSI Darmstadt consists of a 6-coil toroidal magnet centered on the beam axis and six identical detection sections located between the coils and covering polar angles between $18^\circ$…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…
HTS are feasible for hight power applications because of the smaller consumption demand of the cooling system in comparison to the whole power device. Real industral devices contain superconductors with 2D and 3D geometry (coated conductors…
Organic light emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) show increased efficiencies due to efficient upconversion of non-emissive triplet states to emissive singlets states via reverse intersystem…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
The local structure of beta-tantalum was investigated by comparing experimental extended x-ray absorption fine structure (EXAFS) measurements with calculated spectra of proposed models. Four possible structure candidates were examined: a…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
Electrical conductors are usually made of pure copper because this material shows outstanding electrical conductivity (IACS > 100%). Additive manufacturing can be used to further improve the performances of such electrical conductors…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
A near-field thermophotovoltaic (TPV) system with a multilayer emitter of alternate tungsten and alumina layer is proposed in this paper. The fluctuational electrodynamics along with the dyadic Green function for a multilayered structure is…
A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
Modulated electroreflectance spectroscopy $\Delta R/R$ of semiconductor self-assembled quantum dots is investigated. The structure is modeled as dots with lens shape geometry and circular cross section. A microscopic description of the…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
Hot DA white dwarfs have fully radiative pure hydrogen atmospheres that are the least complicated to model. Pulsationally stable, they are fully characterized by their effective temperature Teff, and surface gravity log g, which can be…