DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

2020 ◽  
Vol 44 (27) ◽  
pp. 11602-11607 ◽  
Author(s):  
Romain Schira ◽  
Camille Latouche
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Vanadium Oxides

Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr2V2O7, Ba2V2O7, Ca2VO4Cl, Sr2VO4Cl, Mg3V2O8 and Zn3V2O8.

scholarly journals Theoretical study on the electronic structure and second-order nonlinear optical properties of benzannulated or selenophene-annulated expanded helicenes

RSC Advances ◽  
2019 ◽  
Vol 9 (30) ◽  
pp. 17382-17390 ◽  
Author(s):  
Li-jing Gong ◽  
Chun-yu Liu ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical properties of the studied helicenes were studied with the aid of the DFT calculations.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

2020 ◽  
Vol 44 (25) ◽  
pp. 10484-10491 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Chun-ping Li ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

scholarly journals Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13984-13990 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

Electronic structure and optical properties of Cs 2 HgCl 4 : DFT calculations and X-ray photoelectron spectroscopy measurements

2016 ◽  
Vol 60 ◽  
pp. 169-180 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
O.V. Parasyuk ◽  
A.O. Fedorchuk ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
X Ray

scholarly journals Visible Light Photo-oxidation of Model Pollutants Using CaCu3Ti4O12: An Experimental and Theoretical Study of Optical Properties, Electronic Structure, and Selectivity

2011 ◽  
Vol 133 (4) ◽  
pp. 1016-1032 ◽  
Author(s):  
Joanna H. Clark ◽  
Matthew S. Dyer ◽  
Robert G. Palgrave ◽  
Christopher P. Ireland ◽  
James R. Darwent ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Theoretical Study ◽  
Photo Oxidation

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

Sign in / Sign up

Export Citation Format

Share Document