Search results for "Function"
showing 10 items of 14432 documents
Electronic structure and magnetic order in Cu Zn(1−)O: A study GGA and GGA + U
2019
Abstract Based on density functional theory within GGA formalism, first-principles calculations were performed in order to study the structural, electronic, and magnetic properties of Cu-doped ZnO compound with dopant concentrations x = 0.028, 0.042, 0.056, and 0.125. It was found that CuxZn(1−x)O is ferromagnetic for both the closest and farthest impurity distances, but it is more stable energetically for the closest one. For all concentrations we obtained nearly half − metallic behavior. The calculations show that two substitutional Cu atoms introduce a magnetic moment of about 2.0 μB for all dopant concentrations. The results indicate that the magnetic ground state originates from the st…
Melting temperature prediction by thermoelastic instability: An ab initio modelling, for periclase (MgO)
2021
Abstract Melting temperature (TM) is a crucial physical property of solids and plays an important role for the characterization of materials, allowing us to understand their behavior at non-ambient conditions. The present investigation aims i) to provide a physically sound basis to the estimation of TM through a “critical temperature” (TC), which signals the onset of thermodynamic instability due to a change of the isothermal bulk modulus from positive to negative at a given PC-VC-TC point, such that (∂P/∂V)VC,TC = -(∂2F/∂V2) VC,TC = 0; ii) to discuss the case of periclase (MgO), for which accurate melting temperature observations as a function of pressure are available. Using first princip…
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …
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…
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…
Temperature Coefficients of Solar Cell Parameters at Maximum Power Point
2020
Analytical expressions for the temperature coefficients of the maximum power point voltage and current are presented. The temperature coefficients are calculated assuming the bandgap to be a linear function of the temperature and accounting for energy losses of non-radiative nature. The latter are introduced in the model through the External Radiative Efficiency. The so-called $\gamma$ parameter, which has been shown to account for the thermal sensitivity of all mechanisms determining the open-circuit voltage, appears to also play a role in the temperature coefficient of the maximum power point voltage and current. Numerical results and a comparison with experimental measurements are also p…
Two-neutron correlations at small relative momenta in ^40Ar + ^197Au collisions at 60 MeV/nucleon
2000
Two-neutron correlation functions are measured in the 40Ar + 197Au reaction at 60 MeV/nucleon to study the space-time characteristics of neutron emitting sources. The source temperatures and velocities are deduced by fitting the single-neutron energy spectra with a three-source model. A comparison of the correlation data with the predictions of the model of moving sources and with the dynamical Landau-Vlasov model suggests the relevance of a multisource description. Particular care has been paid to the influence of the relative source abundance on the shape of the correlation function.
Hot-cavity studies for the Resonance Ionization Laser Ion Source
2016
International audience; The Resonance Ionization Laser Ion Source (RILIS) has emerged as an important technique in many Radioactive Ion Beam (RIB) facilities for its reliability, and ability to ionize target elements efficiently and element selectively. GISELE is an off-line RILIS test bench to study the implementation of an on-line laser ion source at the GANIL separator facility. The aim of this project is to determine the best technical solution which combines high selectivity and ionization efficiency with small ion beam emittance and stable long term operation. The ion source geometry was tested in several configurations in order to find a solution with optimal ionization efficiency an…
Thermal cloaking of complex objects with the neutral inclusion and the coordinate transformation methods
2019
We explore the cloaking of a complex shape by either the neutral inclusion or the transformation thermodynamics (TT) methods. Thin cloaks are built and the heat cloaking efficiency is investigated for both the steady-state and the transient regimes. We show that the neutral inclusion cloak is more efficient in both regimes, though it has the drawback that the thermal conductivity of the cloaked shape must be known. In practice, the neutral inclusion method is more flexible and easier to implement than the coordinate transformation method, especially for complex shapes.We explore the cloaking of a complex shape by either the neutral inclusion or the transformation thermodynamics (TT) methods…