Theoretical assessment of Raman spectra on MXene Ti2C: from monolayer to bilayer

2021 ◽  
Author(s):  
Haiming Huang ◽  
Weiliang Wang ◽  
Shaolin Zhang
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Spectra Properties ◽  
Theoretical Assessment ◽  
532 Nm

The structural, vibrational and Raman spectra properties of monolayer and bilayer Ti2C excited by two commonly used laser lines (532 nm and 633 nm) are investigated by first principles calculations...

Optical Spectra Properties of Neutral Zn-Doped Au20 Nanoclusters by First-Principles Calculations

2011 ◽  
Vol 21 (4) ◽  
pp. 758-765 ◽  
Author(s):  
Xiao-Dong Zhang ◽  
Mei-Li Guo ◽  
Di Wu ◽  
Pei-Xun Liu ◽  
Yuan-Ming Sun ◽  
...  
Keyword(s):  
First Principles ◽  
Optical Spectra ◽  
First Principles Calculations ◽  
Spectra Properties

Effects of differential stress on the structure and Raman spectra of calcite from first-principles calculations

2016 ◽  
Vol 101 (8) ◽  
pp. 1892-1897 ◽  
Author(s):  
Lei Liu ◽  
Chaojia Lv ◽  
Chunqiang Zhuang ◽  
Li Yi ◽  
Hong Liu ◽  
...  
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Differential Stress

First-principles calculations of phonons and Raman spectra in the Hg3Te2Cl2 crystals

2016 ◽  
Vol 669 ◽  
pp. 161-166 ◽  
Author(s):  
O.V. Bokotey ◽  
K.E. Glukhov ◽  
I.I. Nebola ◽  
A.A. Bokotey
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
First Principles Calculations

Pb6Ba2(BO3)5X (X = Cl, Br): new borate halides with strong predicted optical anisotropies derived from Pb2+and (BO3)3−

2015 ◽  
Vol 44 (15) ◽  
pp. 7041-7047 ◽  
Author(s):  
Lu Liu ◽  
Bingbing Zhang ◽  
Fangfang Zhang ◽  
Shilie Pan ◽  
Fangyuan Zhang ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
New Compounds ◽  
532 Nm

Two new compounds, Pb6Ba2(BO3)5X (X = Cl, Br), were successfully synthesized by solid-state reactions. First-principles calculations show that they have large birefringence of 0.1582 and 0.1810 at 532 nm.

Infrared and Raman spectra ofβ−BC2Nfrom first principles calculations

2006 ◽  
Vol 74 (19) ◽  
Author(s):  
Jian Sun ◽  
Xiang-Feng Zhou ◽  
Jing Chen ◽  
Ya-Xian Fan ◽  
Hui-Tian Wang ◽  
...  
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
Infrared And Raman Spectra ◽  
First Principles Calculations

Raman spectra of few-layer phosphorene studied from first-principles calculations

2015 ◽  
Vol 27 (18) ◽  
pp. 185302 ◽  
Author(s):  
Yanqing Feng ◽  
Jian Zhou ◽  
Yongping Du ◽  
Feng Miao ◽  
Chun-Gang Duan ◽  
...  
Keyword(s):  
Raman Spectra ◽  
First Principles ◽  
First Principles Calculations
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