Jahn-Teller Distortion and Disproportionation in Spinel Lithium Manganese Oxides from First Principles

2018 ◽  
Keyword(s):  
First Principles ◽  
Manganese Oxides ◽  
Teller Distortion ◽  
Lithium Manganese Oxides ◽  
Lithium Manganese ◽  
Jahn Teller ◽  
Spinel Lithium Manganese Oxides ◽  
Jahn Teller Distortion

Preparation of the electrochemically formed spinel-lithium manganese oxides

2009 ◽  
Vol 189 (1) ◽  
pp. 240-247 ◽  
Author(s):  
Katsumi Katakura ◽  
Kohei Wada ◽  
Yoshiyuki Kajiki ◽  
Akiko Yamamoto ◽  
Zempachi Ogumi
Keyword(s):  
Manganese Oxides ◽  
Lithium Manganese Oxides ◽  
Lithium Manganese ◽  
Spinel Lithium Manganese Oxides

Degradation of spinel lithium manganese oxides by low oxidation durability of LiPF6-based electrolyte at 60°C

2012 ◽  
Vol 219 ◽  
pp. 41-48 ◽  
Author(s):  
Nam-Soon Choi ◽  
Jin-Tak Yeon ◽  
Yong-Won Lee ◽  
Jung-Gu Han ◽  
Kyu Tae Lee ◽  
...  
Keyword(s):  
Manganese Oxides ◽  
Lithium Manganese Oxides ◽  
Lithium Manganese ◽  
Spinel Lithium Manganese Oxides

First-principles calculations on the Jahn–Teller distortion in layered LiMnO2

2006 ◽  
Vol 158 (2) ◽  
pp. 1394-1400 ◽  
Author(s):  
Zu-Fei Huang ◽  
Xing Meng ◽  
Chun-Zhong Wang ◽  
Yuan Sun ◽  
Gang Chen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Layered Limno2 ◽  
Jahn Teller Distortion

scholarly journals Multiferroic decorated Fe2O3 monolayer predicted from first principles

Nanoscale ◽  
2020 ◽  
Vol 12 (27) ◽  
pp. 14847-14852 ◽  
Author(s):  
Jing Shang ◽  
Chun Li ◽  
Xiao Tang ◽  
Aijun Du ◽  
Ting Liao ◽  
...  
Keyword(s):  
First Principles ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Device Applications ◽  
Jahn Teller Distortion

Insertion of Li can covert Fe2O3 layer as a multiferroics due to the Jahn–Teller distortion and d orbital splitting, which is promising for advanced device applications.

Vacancy induced Jahn–Teller distortion in silicon and its influence to the electronic structure

2015 ◽  
Vol 29 (24) ◽  
pp. 1550136
Author(s):  
Shuying Zhong ◽  
Xueling Lei ◽  
Lang Zhou
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structures ◽  
Crystalline Silicon ◽  
First Principles Calculations ◽  
Teller Distortion ◽  
Jahn Teller ◽  
The Difference ◽  
Jahn Teller Distortion

Atomic and electronic structures of monovacancy (V1), divacancy (V2) and ring hexavacancy (V6) in crystalline silicon are studied using first-principles calculations in periodic supercells. Our results show that the V6 defect is the most stable among V1, V2 and V6 defects, and the V2-RB structure is a little more stable than the V2-LP structure due to lower vacancy formation energy. Furthermore, it is found that both V1 and V2 undergo the Jahn–Teller (JT) distortion while V6 does not. As a result, V1 and V2 have deep levels in the gap which mainly come from the neighboring atoms to vacancy. V6 has tailing bands in the gap, and so has a more stable electronic structure than V1 and V2. In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density.

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