scholarly journals Prediction of crystallized phases of amorphous Ta2O5-based mixed oxide thin films using a density functional theory database

APL Materials ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 031106
Author(s):  
Mariana A. Fazio ◽  
Le Yang ◽  
Carmen S. Menoni
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Mixed Oxide ◽  
Density Functional ◽  
Oxide Thin Films ◽  
Functional Theory

New insights on the substantially reduced bandgap of bismuth layered perovskite oxide thin films

2021 ◽  
Author(s):  
Mohammad Moein Seyfouri ◽  
Qianluan Liu ◽  
Jack Yang ◽  
Yunlong Sun ◽  
Xinchen Dai ◽  
...  
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Experimental Study ◽  
Density Functional ◽  
Underlying Mechanism ◽  
Perovskite Oxide ◽  
Layered Perovskite ◽  
Oxide Thin Films ◽  
Functional Theory ◽  
Photo Response

The underlying mechanism of bandgap reduction and enhanced photo-response in cobalt-doped bismuth layered perovskite oxide has been reported via the framework of density functional theory and experimental study.

Vacancy-induced magnetism in BaTiO3(001) thin films based on density functional theory

2011 ◽  
Vol 13 (10) ◽  
pp. 4738 ◽  
Author(s):  
Dan Cao ◽  
Meng-Qiu Cai ◽  
Wang-Yu Hu ◽  
Ping Yu ◽  
Hai-Tao Huang
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

Functional K-doping of eumelanin thin films: Density functional theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model

2012 ◽  
Vol 136 (20) ◽  
pp. 204703 ◽  
Author(s):  
P. Borghetti ◽  
P. Ghosh ◽  
C. Castellarin-Cudia ◽  
A. Goldoni ◽  
L. Floreano ◽  
...  
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray

Effects of chemical analytes on zinc tetraphenylporphine thin films studied by vibrational spectroscopy and density functional theory

2012 ◽  
Vol 61 ◽  
pp. 188-198 ◽  
Author(s):  
G.S.S. Saini ◽  
Sukh Dev Dogra ◽  
Gurpreet Singh ◽  
S.K. Tripathi ◽  
Sarvpreet Kaur ◽  
...  
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Functional Theory

Synthesis, photophysical and nonlinear optical properties of a series of ball-type phthalocyanines in solution and thin films

2017 ◽  
Vol 41 (5) ◽  
pp. 2020-2028 ◽  
Author(s):  
Njemuwa Nwaji ◽  
John Mack ◽  
Jonathan Britton ◽  
Tebello Nyokong
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
Optical Behaviour ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

Ball-type phthalocyanines containing heavy central metals show enhanced nonlinear optical behaviour in solution or when embedded in polymer thin films. Time dependent density functional theory (TD-DFT) calculations were used to explain the spectra.

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