Search results for "MBI"
showing 10 items of 15110 documents
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
Tailoring the anomalous Hall effect of SrRuO$_3$ thin films by strain: a first principles study
2021
Motivated by the recently observed unconventional Hall effect in ultra-thin films of ferromagnetic SrRuO$_3$ (SRO) we investigate the effect of strain-induced oxygen octahedral distortion in the electronic structure and anomalous Hall response of the SRO ultra-thin films by virtue of density functional theory calculations. Our findings reveal that the ferromagnetic SRO films grown on SrTiO$_3$ (in-plane strain of $-$0.47$\%$) have an orthorhombic (both tilting and rotation) distorted structure and with an increasing amount of substrate-induced compressive strain the octahedral tilting angle is found to be suppressed gradually, with SRO films grown on NdGaO$_3$ (in-plane strain of $-$1.7$\%$…
Structure and dielectric properties of Na0.5Bi0.5TiO3-CaTiO3 solid solutions
2016
Despite wide studies of Na0.5Bi0.5TiO3, structure of this material and its connection with the observed physical properties still raise numerous questions due to mutually contradicting results obtained. Here, structure and dielectric properties of poled and unpoled Na0.5Bi0.5TiO3-CaTiO3 solid solutions are studied, projecting the obtained concentration dependence of structure and dielectric properties on pure Na0.5Bi0.5TiO3 as the end member of this material group. X-ray diffraction patterns for Na0.5Bi0.5TiO3-CaTiO3 solid solutions reveal dominating of an orthorhombic Pnma phase, even for the compositions approaching the end composition (Na0.5Bi0.5TiO3), whereas structure of pure Na0.5Bi0.…
Injected 1+ ion beam as a diagnostics tool of charge breeder ECR ion source plasmas
2015
International audience; Charge breeder electron cyclotron resonance ion sources (CB-ECRIS) are used as 1+ →n+ charge multiplication devices of post-accelerated radioactive ion beams. The charge breeding process involves thermalization of the injected 1+ ions with the plasma ions in ion–ion collisions, subsequent ionization by electron impact and extraction of the n+ ions. Charge breeding experiments of 85Rb and 133Cs ion beams with the 14.5 GHz PHOENIX CB-ECRIS operating with oxygen gas demonstrate the plasma diagnostics capabilities of the 1+ injection method. Two populations can be distinguished in the m/q-spectrum of the extracted ion beams, the low (1+ and 2+) charge states repres…
The Matrix Effect and Application of the Multi-Parameter Optimization Method for X-Ray Spectrometric Determination of the Quantitative Composition of…
2018
Determining the quantitative composition of clay samples with X-ray fluorescent spectrometry is complicated because of the matrix effect, in which any element can increase or decrease the analytical signals of other elements. In order to predict the properties of clays, it is essential to know their precise chemical composition. Therefore, using the standard addition method was determined calibration and empirical influence coefficients, as well as the true composition of the elements. Farther, these coefficients were used to correct the matrix effect and develop a multi-parameter optimization method. It was determined that in clay samples, consisting of Si, Al, Fe, K, Mg, Ca, Na and Ti oxi…
How Gettering Affects the Temperature Sensitivity of the Implied Open Circuit Voltage of Multicrystalline Silicon Wafers
2019
The temperature sensitivity of the open circuit voltage of a solar cell is mainly driven by changes in the intrinsic carrier concentration, but also by the temperature dependence of the limiting recombination mechanisms in the cell. This paper investigates the influence of recombination through metallic impurities on the temperature sensitivity of multicrystalline silicon wafers. Spatially resolved temperature dependent analysis is performed to evaluate the temperature sensitivity of wafers from different brick positions before and after being subjected to phosphorus diffusion gettering. Local spatial analysis is performed on intra-grain areas, dislocation clusters and grain boundaries. Lar…
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
Induced crystallographic changes in Cd1−xZnxO films grown on r-sapphire by AP-MOCVD: the effects of the Zn content when x ≤ 0.5
2020
High-resolution X-ray diffraction, scanning electron microscopy and transmission electron microscopy techniques were used to investigate, as a function of the nominal Zn content in the range of 0–50%, the out-of-plane and in-plane crystallographic characteristics of Cd1−xZnxO films grown on r-plane sapphire substrates via atmospheric pressure metal–organic chemical vapor deposition. The study is conducted to search for knowledge relating to the structural details during the transition process from a rock-salt to a wurtzite structure as the Zn content increases in this CdO–ZnO system. It has been found that it is possible to obtain films exhibiting a single (001) cubic orientation with good …
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…
Analysis of 7Be and 210Pb concentration and 7Be/210Pb activity ratio in ground level air in Palermo (Italy)
2019
A series of measurements of particulate samples collected on paper filters in Palermo (Italy) during 1995–2005 has been performed to detect 210Pb air activity concentration and, along with previous similar data on 7Be, to evaluate their activity ratio. Average values for the daily activity concentrations of 7Be and 210Pb are found to be 4.7 and 0.6 mBq/m3 , respectively, 9.8 being the average activity ratio. Data confirm a seasonal behavior for both radionuclides. A correlation between 7Be and 210Pb air activity concentrations seems to exist, despite their different origins. The time behaviors of both 7Be and 210Pb air concentrations and 7Be/ 210Pb activity ratio have been compared with som…