Search results for "theory"
showing 10 items of 24627 documents
Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations
2016
Abstract We report on first-principles calculations of the properties of the MoSe2/Mo(110) interface. Due to mismatch between the lattice parameters of the two structures, different patterns can form at the interface. We have studied the formation energy and the band alignment of six patterns for the MoSe2 (0001)/Mo(110) interface and one pattern for the MoSe2 (11 2 0)/Mo(110) interface. The MoSe2 (11 2 0)/Mo(110) interface is more stable than the MoSe 2 (0001)/Mo(110) interface and in contrast to MoSe2 (0001)/Mo(110), no Schottky barrier forms at MoSe2 (11 2 0)/Mo(110). Doping with Na modifies the band alignment at the interfaces. The Schottky barrier height decreases, provided that a Na a…
State-space formulation of scalar Preisach hysteresis model for rapid computation in time domain
2015
A state-space formulation of classical scalar Preisach model (CSPM) of hysteresis is proposed. The introduced state dynamics and memory interface allow to use the state equation, which is rapid in calculation, instead of the original Preisach equation. The main benefit of the proposed modeling approach is the reduced computational effort which requires only a single integration over the instantaneous line segment in the Preisach plane. Numerical evaluations of the computation time and model accuracy are provided in comparison to the CSPM which is taken as a reference model.
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
2020
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under Grant Agreement No. 633053 and Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion application”. The views and opinions expressed herein do not necessarily reflect those of the European Commission. In addition, the research leading to these results has received funding from the Estonian Research Council grant (PUT PRG619).
Atomic structure of manganese-doped yttrium orthoaluminate
2018
Abstract Using hybrid exchange-correlation functional within density functional theory we have performed first-principle total energy calculations of Mn-doped yttrium orthoaluminate (YAlO3). Its equilibrium atomic structure has been predicted through optimization of coordinates of all atoms using a supercell approach. In our research both Mn3+ and Mn2+ ions have been substituted for the host alumina atom at orthorhombic Pbnm unit cell of YAlO3. F-center has been implemented as charge-compensating defect in case, when Mn2+ dopant is under study. In this study we thoroughly analyze the atomic displacements in seven nearest to Mn ion coordination spheres. Insertion of isoelectronic substitutio…
Peculiarities of the diffusion-controlled radiation defect accumulation kinetics under high fluencies
2020
We are grateful to A. Lushchik and E. Shablonin for numerous and valuable discussions. This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and 2019-2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms part of an ongoing study.
Comparison of Single Event Transients Generated at Four Pulsed-Laser Test Facilities-NRL, IMS, EADS, JPL
2012
Four pulsed-laser single-event effects systems, differing in wavelength and pulse width, were used to generate single event transients in a large-area silicon photodiode and an operational amplifier (LM124) to determine how transient amplitude and charge collection varied among the different systems. The optical wavelength and the focused spot size are the primary factors influencing the resultant charge density profile. In the large-area photodiode the transients can be distorted by high charge-injection densities that occur for tightly focused, higher energy optical pulses. When the incident laser-pulse energies are corrected for reflection losses and photon efficiency, with collection de…
Theoretical and experimental studies of the neutron rich fission product yields at intermediate energies
2012
A new method to measure the fission product independent yields employing the ion guide technique and a Penning trap as a precision mass filter, which allows an unambiguous identification of the nuclides is presented. The method was used to determine the independent yields in the proton-induced fission of 232 Th and 238 U at 25 MeV. The data were analyzed with the consistent model for description of the fission product formation cross section at the projectile energies up to 100 MeV. Pre-compound nucleon emission is described with the two-component exciton model using Monte Carlo method. Decay of excited compound nuclei is treated within time-dependent statistical model with inclusion of the…
Experimental Investigation of Efficiency Map for an Inverter-Fed Surface-Mount Permanent Magnet Synchronous Motor
2019
Losses in inverter-fed permanent magnet motors are underestimated by using analytical or numerical approach since additional losses due to extra harmonics of the frequency converter are normally skipped. Further, losses in switches and passive components of the converter and the effect of switching frequencies cannot be numerically taken into consideration. Loss-minimizing control and proper efficiency analysis of inverter-fed permanent magnet motors cannot be achieved if an efficiency map is built based on a numerical investigation of the motors alone. This works first reviews losses in a surface-mount permanent magnet synchronous motor (SPMSM) and frequency converters. The efficiency map …
Study of the thermochromic phase transition in CuMo1−xWxO4 solid solutions at the W L3-edge by resonant X-ray emission spectroscopy
2021
Abstract Polycrystalline CuMo 1 − x W x O 4 solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L 3 -edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase transition as a function of sample composition and temperature. The experimental results were interpreted using ab initio calculations. The crystal-field splitting parameter Δ for the 5d(W)-states was obtained from the analysis of the RXES plane and was used to evaluate the coordination of tungsten atoms. Temperature-dependent RXES measurements were successfully employed to determine the hysteretic behaviour of the structural phase transition between t…
The ${JV}$ -Characteristic of Intermediate Band Solar Cells With Overlapping Absorption Coefficients
2017
An analytic expression for the $\textit {JV}$ -characteristic of intermediate band (IB) solar cells with overlapping absorption coefficients is derived. The characteristic contains six voltage-independent parameters that are calculated from material properties, cell properties, and external conditions. Combined with exponential functions containing the cell voltage, these describe the full $\textit {JV}$ -characteristic. Expressions are also derived for the short-circuit current and open-circuit voltage. The model represents a major simplification compared with the existing model for this type of devices. The simplicity will facilitate the understanding of the operation of such cells. Furth…