Theoretical study of the vanadyl-oxygen vacancy in V2O5: tight-binding Green function calculation, optical properties and neutral vacancy ground-state splitting

ABSTRACTWe present a theoretical study of the optical properties of the GaN (1010) surface. We employed a semi-empirical tight-binding method to calculate the surface electronic structure. The parameters were adjusted to reproduce the correct band structure of the bulk wurzite GaN. These parameters were interpolated to the surface using Harrison’s rule. From the surface electronic structure the surface dielectric response was obtained. The dielectric response is analized in terms of surface-surface, and surface-bulk electronic transitions.

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Theoretical study of local structure and ground-state splitting of Cs2NaMF6(M=Al, Ga):Cr3+ complex molecule systems

Acta Physica Sinica ◽

10.7498/aps.59.6501 ◽

2010 ◽

Vol 59 (9) ◽

pp. 6501

Author(s):

Wang Li-Xia ◽

Kuang Xiao-Yu ◽

Li Hui-Fang ◽

Chai Rui-Peng ◽

Wang Huai-Qian

Keyword(s):

Ground State ◽

Local Structure ◽

Theoretical Study ◽

Complex Molecule ◽

State Splitting

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A theoretical study on the influence of non-metal (B, C, N, O, F) doping on the electronic and optical properties of graphitic carbon nitride (g-C3N4)

Vietnam Journal of Catalysis and Adsorption ◽

10.51316/jca.2020.052 ◽

2020 ◽

Vol 9 (3) ◽

pp. 69-74

Author(s):

Ha Nguyen Thi Thu ◽

Ha Nguyen Ngoc

Keyword(s):

Optical Properties ◽

Quantum Chemical ◽

Carbon Nitride ◽

Theoretical Study ◽

Tight Binding ◽

Graphitic Carbon ◽

Graphitic Carbon Nitride ◽

Lewis Acidity ◽

Electronic And Optical Properties ◽

Metal Atoms

A robust and accurate tight-binding quantum chemical method (GFN2-xTB) was performed to study the electronic and optical properties of graphitic carbon nitride (g-C3N4) and g-C3N4 modified with non-metal atom (B, C, N, O, F). The vertical ionization potential, electron affinity and global electrophilicity indexes were calculated and analyzed. The obtained results show that the doping of B, C, N, O or F atom onto the surface g-C3N4 is favorable in terms of formation energy. The introduction of non-metal atoms raises the Lewis acidity of g-C3N4. The calculated UV-VIS spectra show that the doping of non-metal atoms increases the absorption intensity of visible light compared to the pure g-C3N4.

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Theoretical study of the homologous reactions of ground-state oxygen atoms with Br2 and BrCI molecules

Journal de Chimie Physique ◽

10.1051/jcp/1995921214 ◽

1995 ◽

Vol 92 ◽

pp. 1214-1232 ◽

Cited By ~ 1

Author(s):

E Drougas ◽

AM Kosmas

Keyword(s):

Ground State ◽

Theoretical Study ◽

Oxygen Atoms

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POLARON IN A QUANTUM DOT UNDER AN ELECTRIC FIELD

Modern Physics Letters B ◽

10.1142/s0217984907014012 ◽

2007 ◽

Vol 21 (24) ◽

pp. 1635-1642

Author(s):

MIAN LIU ◽

WENDONG MA ◽

ZIJUN LI

Keyword(s):

Quantum Dot ◽

Electric Field ◽

Field Intensity ◽

Ground State Energy ◽

Ground State ◽

Electric Field Intensity ◽

State Energy ◽

Theoretical Study ◽

The Moment ◽

Transformation Methods

We conducted a theoretical study on the properties of a polaron with electron-LO phonon strong-coupling in a cylindrical quantum dot under an electric field using linear combination operator and unitary transformation methods. The changing relations between the ground state energy of the polaron in the quantum dot and the electric field intensity, restricted intensity, and cylindrical height were derived. The numerical results show that the polar of the quantum dot is enlarged with increasing restricted intensity and decreasing cylindrical height, and with cylindrical height at 0 ~ 5 nm , the polar of the quantum dot is strongest. The ground state energy decreases with increasing electric field intensity, and at the moment of just adding electric field, quantum polarization is strongest.

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Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06469f ◽

2021 ◽

Author(s):

Jean Custodio ◽

Giulio Demetrius Creazo d'Oliveira ◽

Fernando Gotardo ◽

Leandro Cocca ◽

Leonardo De Boni ◽

...

Keyword(s):

Optical Properties ◽

Nonlinear Optical ◽

Theoretical Study ◽

Second Order ◽

Nonlinear Optical Properties ◽

Chalcone Derivatives

In the following study, a combined experimental and theoretical study of the nonlinear optical properties (NLO) of two chalcone derivatives, (E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (MPSP) and (E)-3-(3-nitrophenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (NPSP) in DMSO is reported. Single...

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