Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations

2015 ◽  
Vol 119 (17) ◽  
pp. 9117-9124 ◽  
Author(s):  
Hiromasa Shiiba ◽  
Nobuyuki Zettsu ◽  
Masanobu Nakayama ◽  
Shuji Oishi ◽  
Katsuya Teshima
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Formation Energy ◽  
Defect Formation ◽  
Defect Formation Energy ◽  
Ab Initio Dft

Tuning magnetism by biaxial strain in native ZnO

2015 ◽  
Vol 17 (25) ◽  
pp. 16536-16544 ◽  
Author(s):  
Chengxiao Peng ◽  
Yuanxu Wang ◽  
Zhenxiang Cheng ◽  
Guangbiao Zhang ◽  
Chao Wang ◽  
...  
Keyword(s):  
Formation Energy ◽  
Defect Formation ◽  
Biaxial Strain ◽  
Defect Formation Energy

Strain conditions have little effect on the defect formation energy of Zn and O vacancies in ZnO, but they do affect the magnetism significantly.

An approach to the structure and vibrational analysis of cis- and trans-3-chlorostyrene through IR/Raman and INS spectroscopies and theoretical ab initio/DFT calculations

2004 ◽  
Vol 6 (6) ◽  
pp. 1133-1143 ◽  
Author(s):  
J. M. Granadino-Roldán ◽  
M. Fernández-Gómez ◽  
A. Navarro ◽  
T. Peña Ruiz ◽  
U. A. Jayasooriya
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Cis And Trans ◽  
Ab Initio Dft
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