Effects of hydrogen on Mn-doped GaN: A first principles calculation

2013 ◽  
Vol 425 ◽  
pp. 38-41 ◽  
Author(s):  
M.S. Wu ◽  
B. Xu ◽  
G. Liu ◽  
X.L. Lei ◽  
C.Y. Ouyang
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Mn Doped

First-principles calculation of hydrogen adsorption and diffusion on Mn-doped Mg 2 Ni (010) surfaces

2017 ◽  
Vol 425 ◽  
pp. 148-155 ◽  
Author(s):  
Ziying Zhang ◽  
Jiarui Jin ◽  
Huizhen Zhang ◽  
Xiaoxiao Qi ◽  
Yang Bian ◽  
...  
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Calculation ◽  
And Diffusion ◽  
Mn Doped

FIRST-PRINCIPLES STUDY OF ELECTRONIC AND OPTICAL PROPERTIES OF Mn-DOPED 3C-SiC FILMS

2014 ◽  
Vol 21 (01) ◽  
pp. 1450002 ◽  
Author(s):  
NAICHAO CHEN ◽  
JIANGXIN REN ◽  
QUNZHI ZHU ◽  
PING HE
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Levels ◽  
Low Frequency ◽  
Infrared Region ◽  
First Principles Calculation ◽  
Electronic And Optical Properties ◽  
The Difference ◽  
Mn Doped ◽  
Sic Films

The electronic and optical properties of Mn -doped 3 C - SiC films are investigated by the first-principles calculation. The structure of Mn -doped 3 C - SiC is modeled by substituting Mn atom for C or Si atom in 3 C - SiC lattice. The results suggest that Mn - C and Mn - Si bonds can exist in the Mn -doped 3 C - SiC . Mn location in 3 C - SiC lattice significantly affects the crystal structure of Mn -doped 3 C - SiC , and the Mn atom substitution for C or Si sites of 3 C - SiC lattice can induce to the difference of indirect or direct band structure. The calculated results also show that some new impurity energy levels occur in the band gap of Mn -doped 3 C - SiC , and the imaginary part of dielectric function of Mn -doped 3 C - SiC shifts toward the infrared region in comparison with the primitive 3 C - SiC . The adsorption spectrum of Mn -doping 3 C - SiC , due to the transition of electrons between Mn 3d states, presents some new prominent peaks at low frequency. These results can further confirm Mn -doped 3 C - SiC to act as a potential material for optical applications.

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
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