Electronic structure
The Electronic Structure of NiO by means of Electron Spectroscopies and theoretical calculations
... Nickel oxide is one of the most investigated transition metal oxides, whose electronic structure has been controver- sial for years. Not only has the nature of the band gap been a matter of discussion, but ...
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Relaciones entre la estructura electrónica y las propiedades macroscópicas de compuestos binarios de tantalioRelations of electronic structure and macroscopic properties on binary tantalum compounds
... the electronic ground-state calculations that allow to find the total energy, charge density and electronic structure of systems made of electrons and nuclei, molecules and solids, within density ...
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Electronic structure and rearrangements of anionic [ClMg (η2 O2C)]− and [ClMg (η2 CO2)]− complexes: a quantum chemical topology study
... an electronic Hamiltonian provides the complete information about these stationary structures and thus of the geometry and electronic structure of the ...
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ELECTRONIC STRUCTURE OF CAROTENOIDS IN NATURAL AND ARTIFICIAL PHOTOSYNTHESIS
... Moreover, carotenoids can be found in nature both in their free form and also in a more stable, esterified form with fatty acids [21]. The high variability in their chemical structure and their poor stability ...
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Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical Insights
... its electronic structure, and advanced methodologies allow nowadays for the precise control of the composition and properties of nanomaterials 55,56 ...
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Electronic structure of the silicon vacancy color center in diamond
... its electronic structure so far has remained ...the electronic structure by exposing single SiV defects to a magnetic field where the Zeeman effect lifts the degeneracy of magnetic ...s ...
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A combined theoretical and experimental study of electronic structure and optical properties of β ZnMoO4 microcrystals
... tals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by means of X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier ...
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Electronic structure of quantum dots: response to the environment and externally applied fields
... subject to various relevant phenomena. Particularly, we focus on QDs of different shape, dimensions, and composition to explore their behavior un- der external fields and interactions with the environment. Typical QDs ...
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Controlling the Adsorption of Carbon Monoxide on Platinum Clusters by Dopant Induced Electronic Structure Modification
... Abstract: A major drawback of state-of-the-art proton exchange membrane fuel cells is the CO poisoning of platinum catalysts. It is known that CO poisoning is reduced if platinum alloys are used, but the underlying ...
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Relativistic dft study of the electronic structure, bonding and energetic of the [ref8]־ and [uf8]2 ions
... Our results suggest a good agreement between the relativistic calculations and the available structural data with an error less than 1% for bond lengths and angles. The electronic structure show that the ...
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Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials
... Because, so far, these alloys have not been studied, 9 our results on the electronic structure of the half filled interme- diate band formation in the band gap of the semiconductor are in the nature of a ...
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Electronic structure and optical properties of III-N nanowires
... the structure that minimizes their corresponding total ...its electronic density, instead of using its complete many-body wave function ...the electronic structure of III-N ...
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A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
... sis, electronic structure and photoluminescence (PL) properties of 110 Al 2 (WO 4 ) 3 powders obtained by a two-step synthetic route based 111 on the CP method which was followed the by a calcination ...
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Ab initio study of the split silicon vacancy defect in diamond: Electronic structure and related properties
... nonzero electronic spin ground state that potentially makes this defect an alternative candidate for quantum optics and metrology applications beside the well-known nitrogen-vacancy color center in ...the ...
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Electronic structure of metal phthalocyanines on Ag (100)
... 'JHVSF # 5IF DIBOHF JO FMFDUSPOJD TUSVDUVSF PG PYZHFO BUPN VQPO BETPSQ UJPO PO NFUBM TVSGBDFT 5IF JOUFSBDUJPO XJUI UIF TQ CBOE PG UIF NFUBM CSPBE FOT UIF HBT QIBTF BUPNJD TUBUFT BOE TIJG[r] ...
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Electronic structure and magnetic properties of FeWO4 nanocrystals synthesized by the microwave hydrothermal method
... the periodic supercell technique, by using 2x1x1 unit cell doubled along a direction. This model comprises four Fe atoms with a 3d 6 electronic configuration. According to our knowledge such an approach has not ...
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DFT Calculation of Electronic Structure for the CaLaBaCu3O7 Superconducting Perovskite
... the electronic states calculated for the system, as follows: (a) represents total density of states; (b), (c), (d), (e) and (f), correspond to partial contributions of La, Ba, Cu, O and Ca atom orbital, ...
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Molecular and electronic structure of sandwich polyoxometalates type a Keggin
... All calculations were performed using the software package Amsterdam Density Functional (ADF), within the framework of the relativistic density functional theory (RDFT), where relativistic effects scalar (SR) and ...
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Directed emission of CdSe nanoplatelets originating from strongly anisotropic 2D electronic structure
... The observed directed emission is related to the anisotropy of the electronic Bloch states governing the exciton transition dipole moment and forming a bright plane. The strongly directed emission perpendicular to ...
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Atomic and electronic structure transformations of silver nanoparticles under rapid cooling conditions
... atomic structure in the nanoparticle can be obtained using ...the structure of the nanoparticle is not changing appreciably, which is in agreement with the PCFs analysis (see ...
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