ChemInform Abstract: MgVPO4F as a One-Dimensional Mg-Ion Conductor for Mg Ion Battery Positive Electrode: A First Principles Calculation.

ChemInform ◽  
2014 ◽  
Vol 45 (34) ◽  
pp. no-no
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
First Principles ◽  
Positive Electrode ◽  
First Principles Calculation ◽  
Ion Conductor ◽  
One Dimensional

MgVPO4F as a one-dimensional Mg-ion conductor for Mg ion battery positive electrode: a first principles calculation

RSC Advances ◽  
2014 ◽  
Vol 4 (29) ◽  
pp. 15014-15017 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Positive Electrode ◽  
First Principles Calculation ◽  
Ion Conductor ◽  
One Dimensional ◽  
First Time

MgVPO4F is proposed as a cathode material for rechargeable Mg ion batteries for the first time.

Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO4

2019 ◽  
Vol 288 ◽  
pp. 98-103
Author(s):  
Batsaikhan Tankhilsaikhan ◽  
Semen Gorfman ◽  
Naran Tungalag ◽  
Norovsambuu Tuvjargal ◽  
Jav Davaasambuu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Energy Landscape ◽  
First Principles Calculation ◽  
Density Functional Theory Study ◽  
Energy Landscapes ◽  
Functional Theory ◽  
One Dimensional ◽  
Structure Relaxation

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern and the energy landscape for Li transfer in the LiFePO4 are investigated for the three different directions. The results of relaxed structure are compared with those of the non-relaxed structure and the energy barriers are significantly reduced and the effect of structure relaxation is most obvious for Li displacement along [100] direction. Energy barrier for the Li diffusion along [010] direction is lower than the other two direction in both calculation which indicates that the Li diffusion in LiFePO4 is one dimensional.

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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