Carbon interstitial defects causing emission red shift in YAG:Ce phosphor: First-principles calculation

2018 ◽  
Vol 36 (12) ◽  
pp. 1239-1244 ◽  
Author(s):  
Yaling Zheng ◽  
Weidong Zhuang ◽  
Xianran Xing ◽  
Ronghui Liu ◽  
Yanfeng Li ◽  
...  
Keyword(s):  
First Principles ◽  
Red Shift ◽  
First Principles Calculation ◽  
Interstitial Defects ◽  
Carbon Interstitial

scholarly journals Effects of Defects and Doping on an Al Atom Adsorbed on Graphene: A First-Principles Investigation

Coatings ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 131
Author(s):  
Xiaoshuang Dai ◽  
Tao Shen ◽  
Jiaojiao Chen ◽  
Hongchen Liu
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
Theoretical Basis ◽  
Optoelectronic Devices ◽  
Red Shift ◽  
First Principles Calculation ◽  
Future Application ◽  
Pristine Graphene ◽  
Doped Graphene ◽  
The Stability

In order to enhance the interaction between an Al atom and graphene in graphene-reinforced aluminum-based composites, the method of first-principles calculation was used to investigate the adsorption behavior of Al atoms on graphene. Our calculations indicate that defective and doped graphene are energetically favored for Al atom adsorption compared with pristine graphene. The adsorption effects show that both defects and doping can improve the stability of the Al–graphene system. Furthermore, it was also found that defects and doping lead to a red-shift of the highest optical absorption peaks. The results of the investigation provide a theoretical basis for the future application of graphene-reinforced aluminum-based composites in optical and optoelectronic devices.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

scholarly journals Correction: Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation

2021 ◽  
Vol 2 (8) ◽  
pp. 2759-2759
Author(s):  
Atsushi Suzuki ◽  
Takeo Oku
Keyword(s):  
First Principles ◽  
Mixed Valence ◽  
First Principles Calculation ◽  
Valence States

Correction for ‘Effects of mixed-valence states of Eu-doped FAPbI3 perovskite crystals studied by first-principles calculation’ by Atsushi Suzuki et al., Mater. Adv., 2021, DOI: 10.1039/D0MA00994F.

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