Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
Structure, morphology and photoluminescence emissions of ZnMoO4: RE 3+=Tb3+ - Tm3+ - X Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles obtained by the…
2018
Made available in DSpace on 2018-12-11T17:36:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-06-25 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Ministerio de Economía y Competitividad ZnMoO4 and ZnMoO4: RE3+ = 1% Tb3+, 1% Tm3+, x Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles were prepared by a sonochemical method. The influence of the dopant content on photoluminescent behavior was investigated. The X-ray diffraction results confirmed the formation of the α-ZnMoO4 phase with a triclinic crystalline structure. The influence of th…
The transition state and cognate concepts
2019
Abstract This review aims firstly to clarify the meanings of key terms and concepts associated with the idea of the transition state, as developed by theoreticians and applied by experimentalist, and secondly to provide an update to the meaning and significance of the transition state in an era when computational simulation, in which complexity is being increasingly incorporated, is commonly employed as a means by which to bridge the realms of theory and experiment. The relationship between the transition state and the potential-energy surface for an elementary reaction is explored, with discussion of the following terms: saddle point, minimum-energy reaction path, reaction coordinate, acti…
Two-dimensional Banach spaces with polynomial numerical index zero
2009
We study two-dimensional Banach spaces with polynomial numerical indices equal to zero.
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Vertical versus horizontal Sobolev spaces
2020
Let $\alpha \geq 0$, $1 < p < \infty$, and let $\mathbb{H}^{n}$ be the Heisenberg group. Folland in 1975 showed that if $f \colon \mathbb{H}^{n} \to \mathbb{R}$ is a function in the horizontal Sobolev space $S^{p}_{2\alpha}(\mathbb{H}^{n})$, then $\varphi f$ belongs to the Euclidean Sobolev space $S^{p}_{\alpha}(\mathbb{R}^{2n + 1})$ for any test function $\varphi$. In short, $S^{p}_{2\alpha}(\mathbb{H}^{n}) \subset S^{p}_{\alpha,\mathrm{loc}}(\mathbb{R}^{2n + 1})$. We show that the localisation can be omitted if one only cares for Sobolev regularity in the vertical direction: the horizontal Sobolev space $S_{2\alpha}^{p}(\mathbb{H}^{n})$ is continuously contained in the vertical Sobolev sp…
Elastic properties of the sigma W-Re phase: A first principles investigation
2017
Abstract We perform density functional theory (DFT) calculations to obtain the formation enthalpy and six independent elastic constants for the 32 possible occupations of the five non-equivalent sites of the σ -phase. The obtained results suggest linear correlation between bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with ideal mixing on each sublattice for the free energy and elastic constants. The model allows one to predict the equilibrium composition on each sublattice and hence elastic constants as a function of global Re concentration and temperature of the W-Re alloy.
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
FPGA based digital lock-in amplifier for fNIRS systems
2018
Lock-In Amplifiers (LIA) represent a powerful technique helping to improve signals detectability when low signal to noise ratios are experienced. Continuous Wave functional Near Infrared Spectroscopy (CW-fNIRS) systems for e-health applications usually suffer of poor detection due to the presence of strong attenuations of the optical recovering path and therefore small signals are severely dipped in a high noise floor. In this work a digital LIA system, implemented on a Zynq® Field Programmable Gate Array (FPGA), has been designed and tested to verify the quality of the developed solution, when applied in fNIRS systems. Experimental results have shown the goodness of the proposed solutions.
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…
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 …