Optical properties from DFT calculations
Structural, Electronic and Optical Properties in Earth-Abundant Photovoltaic Absorber of Cu2ZnSnS4 and Cu2ZnSnSe4 from DFT calculations
... the DFT calculations usually underestimate the energy gaps with respect to the experimentally obtained ...the optical properties in order to fit the value of the calculated energy gap exactly ...
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Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations.
... of DFT calculations of the band structure, density of states, and optical properties of the Cu + ion embedded in ...the optical spectrum is examined by partially summing selected bands ...
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Lead Selenide Nanomaterials: Hydrothermal Synthesis, Characterization, Optical Properties and DFT Calculations
... 2+ from Pb 2+ -EDTA and Pb 2+ -oleylamine complexes can adjust the growth ...the DFT method indicates that PbSe have a direct energy band gap of ...The optical properties, including the ...
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Crystal Structure, Vibrational Spectroscopic, Electronic Properties And DFT Calculations Of L-Glycinium Hydrogen Squarate: A Non-Linear Optical Single Crystal
... nonlinear optical properties of the materials, and other physical properties of the GSQ single crystal were investigated by using the optimized structures and the vibrational modes of the ...
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DFT AND TD-DFT STUDY ON STRUCTURE AND OPTICAL PROPERTIES OF 2-ETHYLBENZONITRILE DYE SENSITIZER FOR SOLAR CELL APPLICATIONS
... The electronic absorption spectral features in visible and near-UV region were assigned based on the qualitative agreement to TD- DFT calculations. The absorptions are all ascribed to π→π* transition. The ...
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DFT Study of the Alkali Metal Influence on Structure and Optical Properties of B12 Nanocluster.
... state properties, the time‐dependent density functional theory (TD‐DFT) calculations at CAM‐ B3LYP/6‐31+G(d) level of theory were done to obtain the excitation energy and the differences of their ...
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Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... by DFT calculations, which show that the Al atoms present as isolated impurities with three or four coordination oxygen atoms at low Al 2 O 3 ...dynamic properties of Al 2 O 3 -SiO 2 melts, in which ...
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Theoretical Study of The Optical and Photovoltaic Properties of Molecules Based on 1,3 Diaza Azulene by DFT Calculations
... Electronic properties; DFT; HOMO; LUMO; Photovoltaic; Organic solar cells ___________________________________________________________________________________ INTRODUCTION The cheapest current technology for ...
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Molecular Structure, Vibrational Assignments and Non Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and ab Initio HF Calculations
... HF calculations are a little better than the DFT ...in DFT approach is a little bigger ...Å. from the theoretical values; it is noteworthy that most of the optimized angles have slightly ...
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Synthesis, Growth, Physicochemical Properties and DFT Calculations on Nonlinear Optical Single Crystal of L-Histidine Dinitrate for Frequency Conversion Applications
... lowered from the computed values by around 25cm -1 which reveals the non- bonded interactions of oxygen atoms of the nitrate ...-1 from DFT calculation using 6-31+ G (d, p) and 6-311++ G (d, p) basis ...
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Optical And Nonlinear Optical Properties, Thermal Analysis, Cyclic Voltammetry And Dft Studies: Green Synthesis Approach Of Boronates Derived From Schiff Bases.
... deviation from salicylidenimino-plane might affect the NLO ...the optical nonlinear response in comparison with the ...electrochemical properties show that the boron complex are more difficult to be ...
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Electronic, optical, magnetic and thermoelectric properties of CsNiO 2 and CsCuO 2 : Insights from DFT-based computer simulation
... magnetic properties by using the first-principle calculations in the framework of the DFT- theory and to compare the obtained results with other published ...these properties, we have also ...
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Electronic Structure, Electronic Charge Density and Optical Properties Analyses of Rb2Al2B2O7 Compound: DFT Calculation
... and optical characteristics of the Rb 2 Al 2 B 2 O 7 compound, based on the ab initio calculations of its electronic band structure, electronic charge density and dielectric tensor ...predominantly ...
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Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
... first-principles calculations for three polytypes of hexagonal ...different properties of the synthesized coatings and also to assess the DFT+U method for predicting those prop- erties in the ...
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Self Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
... terms from some underlying DFT ...material properties, such as lattice parameters and band gaps, however depend on the precise proportion of Hartree-Fock exact-exchange, α ...functional ...
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DFT Calculations, Electrical and Thermal Properties of Unsubstituted Triphenylformazan
... 3. RESULTS AND DISCUSSION 3.1. Quantum-chemical Calculations TFP can exist either as open or cyclic structure. In the open structure, there is a possibility that it can exist as a cis- or trans- conformer by ...
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Optical and Electronic Properties of Monomers of Eumelanin: A DFT and TD DFT Computational Study
... and optical properties of four monomers which are elementary constituents of some of the protomolecules of ...Dependent DFT (TDDFT) calculations with a localized Gaussian ...molecular ...
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Analysis of the Properties of Magnetic Solids by Density Functional Theory (DFT) Calculations.
... magnetic properties exhibited by magnetic solids are determined by the interactions between magnetic ions ...magnetic properties can be the result of local phenomena ...These properties are directly ...
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CiteSeerX — First-principles calculations of the optical properties of metals
... In this paper, which summarises the results of our recent investigations (1983-6), we present detailed calculations of the optical properties (dielectric function, optical [r] ...
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Electronic and Optical Properties of GaAs Armchair Nanoribbons: DFT Approach
... and optical properties of N atom‐width (N: 4, 8, 12, 16) armchair GaAs nanoribbons (NA GaAs NRs) have been studied with hydrogen (H) passivated nanoribbons using the DFT ...formula, from which ...
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