Search results for "PERT"
showing 10 items of 7689 documents
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…
Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and…
2022
The financial support of M-ERA.NET project “ZnMgO materials with tunable band gap for solar-blind UV sensors” (ZMOMUVS) is greatly acknowledged. The Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement no. 739508, project CAMART2. The calculations were performed at the Latvian SuperCluster (LASC) located at the Institute of Solid State Physics, University of Latvia.
Electronic and Optical Properties of Rocksalt Mg1−xZnxO and Wurtzite Zn1−xMgxO with Varied Concentrations of Magnesium and Zinc
2022
The financial support of M-ERA.NET project “ZnMgO materials with tunable band gap for solar-blind UV sensors” (ZMOMUVS) is acknowledged. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2. The calculations were performed at the Latvian SuperCluster (LASC) located in Institute of Solid State Physics, University of Latvia.
Influence of PDA Coating on the Structural, Optical and Surface Properties of ZnO Nanostructures
2020
Polydopamine (PDA) is a new biocompatible material, which has prospects in biomedical and sensor applications. Due to functional groups, it can host wide range of biomolecules. ZnO nanostructures are well known templates for optical sensors and biosensors. The combination of ZnO and PDA results in a change of optical properties of ZnO&ndash
Unravelling the Intertwined Atomic and Bulk Nature of Localised Excitons by Attosecond Spectroscopy
2021
The electro-optical properties of most semiconductors and insulators of technological interest are dominated by the presence of electron-hole quasi-particles, called excitons. The manipulation of excitons in dielectrics has recently received great attention, with possible applications in different fields including optoelectronics and photonics. Here, we apply attosecond transient reflection spectroscopy in a sequential two-foci geometry and observe sub-femtosecond dynamics of a core-level exciton in bulk MgF2 single crystals. Furthermore, we access absolute phase delays, which allow for an unambiguous comparison with theoretical calculations. Our results show that excitons surprisingly exhi…
Mitä orkesteri soittaa? : sinfoniaorkesterin ohjelmiston suunnittelu ja soitettu ohjelmisto
1997
The linearized Calderón problem for polyharmonic operators
2023
In this article we consider a linearized Calderón problem for polyharmonic operators of order 2m (m ≥ 2) in the spirit of Calderón’s original work [7]. We give a uniqueness result for determining coefficients of order ≤ 2m − 1 up to gauge, based on inverting momentum ray transforms. peerReviewed
The fractional Calderón problem: Low regularity and stability
2017
The Calder\'on problem for the fractional Schr\"odinger equation was introduced in the work \cite{GSU}, which gave a global uniqueness result also in the partial data case. This article improves this result in two ways. First, we prove a quantitative uniqueness result showing that this inverse problem enjoys logarithmic stability under suitable a priori bounds. Second, we show that the results are valid for potentials in scale-invariant $L^p$ or negative order Sobolev spaces. A key point is a quantitative approximation property for solutions of fractional equations, obtained by combining a careful propagation of smallness analysis for the Caffarelli-Silvestre extension and a duality argumen…
Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…
2016
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.