Search results for "functional"
showing 10 items of 4822 documents
Representable and Continuous Functionals on Banach Quasi *-Algebras
2017
In the study of locally convex quasi *-algebras an important role is played by representable linear functionals; i.e., functionals which allow a GNS-construction. This paper is mainly devoted to the study of the continuity of representable functionals in Banach and Hilbert quasi *-algebras. Some other concepts related to representable functionals (full-representability, *-semisimplicity, etc) are revisited in these special cases. In particular, in the case of Hilbert quasi *-algebras, which are shown to be fully representable, the existence of a 1-1 correspondence between positive, bounded elements (defined in an appropriate way) and continuous representable functionals is proved.
Structural and electronic properties of β-NaYF4 and β-NaYF4:Ce3+
2020
AP is indebted for a financial support provided by Scientific Research Project grant for Students and Young Researchers Nr. SJZ/2017/3 sponsored at the Institute of Solid State Physics, University of Latvia , while AIP is thankful for the financial support from Latvian Research Council lzp-2018/1-0214 .
First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers
2016
Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…
Electron Transfer from Organic Aminophenyl Acid Sensitizers to Titanium Dioxide Nanoparticle Films
2009
Electron transfer from three conjugated amino-phenyl acid dyes to titanium and aluminum oxide nanocrystalline films was studied by using transient absorption spectroscopy with sub 20 fs time-resolution over the visible spectral region. All the dyes attached to TiO2 showed long-lived ground state bleach signals indicative of formation of new species. Global analysis of the transient kinetics of the dyes on TiO2 revealed stimulated emission decays of about 40 fs and less than 300 fs assigned to electron injection. The same dyes on Al2O3 substrates displayed long stimulated emission decays (ns) suggesting that electron transfer is blocked in this high band gap semiconductor. For two of the dye…
Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations
2017
Abstract Manganese oxides, particularly Mn 2 O 3 , have demonstrated great potential for oxygen carrier materials in chemical looping applications. The application of these materials in the industrial scale is hindered by thermodynamic restrictions related to the reoxidation process. This disadvantage can be overcome by doping the oxide with a guest cation. Iron is one of the most promising dopants, but the atomic-level understanding of its effects on the properties of α-Mn 2 O 3 is incomplete. Herein, we report a systematic GGA+U study of the bulk properties and reducibility of Fe x Mn 2-x O 3 (0 ≤ x ≤ 2) as a function of Fe dopant concentration. In particular, we focus on a representative…
Structure and dynamics of CaO films: A computational study of an effect of external static electric field
2017
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligib…
Effect of linker distribution in the photocatalytic activity of multivariate mesoporous crystals
2021
The use of Metal-Organic Frameworks as crystalline matrices for the synthesis of multiple component or multivariate solids by the combination of different linkers into a single material has emerged as a versatile route to tailor the properties of single-component phases or even access new functions. This approach is particularly relevant for Zr6-MOFs due to the synthetic flexibility of this inorganic node. However, the majority of materials are isolated as polycrystalline solids, which are not ideal to decipher the spatial arrangement of parent and exchanged linkers for the formation of homogeneous structures or heterogeneous domains across the solid. Here we use high-throughput methodologi…
Symmetry patterns in the (N, Delta) spectrum
2007
We revise the role played by symmetry in the study of the low-lying baryon spectrum and comment on the difficulties when trying to generalize the symmetry pattern to higher energy states. We show that for the $(N,\Delta)$ part such a generalization is plausible allowing the identification of spectral regularities and the prediction of until now non-identified resonances.
Limits to the fixed center approximation to Faddeev equations: The case of theϕ(2170)
2011
The fixed center approximation to the Faddeev equations has been used lately with success in the study of bound systems of three hadrons. It is also important to set the limits of the approach in those problems to prevent proliferation of inaccurate predictions. In this paper, we study the case of the $\ensuremath{\phi}(2170)$, which has been described by means of Faddeev equations as a resonant state of $\ensuremath{\phi}$ and $K\overline{K}$, and show the problems derived from the use of the fixed center approximation in its study. At the same time, we also expose the limitations of an alternative approach recently proposed.
Hidden-charm pentaquark state inΛb0→J/ψpπ−decay
2016
We study here the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{\ensuremath{\pi}}^{\ensuremath{-}}$ reaction in analogy to the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{K}^{\ensuremath{-}}$ one, and we note that in both decays there is a sharp structure (dip or peak) in the $J/\ensuremath{\psi}p$ mass distribution around 4450 MeV, which is associated in the ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{K}^{\ensuremath{-}}$ experiment to an exotic pentaquark baryonic state, although in ${\mathrm{\ensuremath{\Lambda}}}_{b}^{0}\ensuremath{\rightarrow}J/\ensuremath{\psi}p{\en…