scholarly journals Effect of Li Content on Electronic Structure by First-Principle Calculation for Li1+xNi0.5Mn0.5O2 Cathode Active Material of Lithium-Ion Battery

2010 ◽  
Vol 78 (5) ◽  
pp. 367-369 ◽  
Author(s):  
Oki SEKIZAWA ◽  
Naoto KITAMURA ◽  
Yasushi IDEMOTO
Keyword(s):  
Electronic Structure ◽  
Lithium Ion Battery ◽  
Active Material ◽  
Lithium Ion ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Li Content

First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

Electronic structure and thermoelectric properties of Bi 2-x Sb x Te 3 (x = 0, 0.33, 0.67) by first principle calculation

2018 ◽  
Vol 5 (6) ◽  
pp. 14150-14154
Author(s):  
S. Ruamruk ◽  
K. Singsoog ◽  
P. Pilasuta ◽  
S. Paengson ◽  
W. Namhongsa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3Semiconductors

2012 ◽  
Vol 33 (9) ◽  
pp. 960-965
Author(s):  
崔冬萌 CUI Dong-meng ◽  
贾锐 JIA Rui ◽  
谢泉 XIE Quan ◽  
赵珂杰 ZHAO Ke-jie
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The electronic structure of polymeric complex Co(thiazole)2Cl2 studied by first-principle calculation

2006 ◽  
Vol 360 (2) ◽  
pp. 380-383 ◽  
Author(s):  
Y.S. Zhang ◽  
K.L. Yao ◽  
Z.L. Liu ◽  
L.H. Yu ◽  
X.L. Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principle ◽  
Polymeric Complex ◽  
Principle Calculation ◽  
First Principle Calculation

First Principles Study on Structural and Electronic Properties of LiFeSO4F Cathode Material for Lithium Ion Batteries

2015 ◽  
Vol 1107 ◽  
pp. 508-513 ◽  
Author(s):  
Fadhlul Wafi Badrudin ◽  
Mohd Sazwan Affendi Rasiman ◽  
M.F.M. Taib ◽  
Nur Hafiz Hussin ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
Bond Order ◽  
Lithium Ion ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

One of the fluorosulphate family cathode materials viz. LiFeSO4F is investigated by means of first principle calculation. The effects of lithium extraction on the electronic and structural properties in lithiated and delithiated phases were studied. It can be noted that the iono-covalency particularly in the M-X bond (M=transition metal, X= ligand) has played an important role to determine the redox potential instead of electronegativity. Therefore, the bond length (BL) and bond order (BO) are calculated to depict the ionic and covalent characters of the materials.

Sign in / Sign up

Export Citation Format

Share Document