Jahn-Teller distortion and magnetic structure inLaMnO3: A first-principles theoretical study with full structure optimizations

2010 ◽  
Vol 82 (4) ◽  
Author(s):  
T. Hashimoto ◽  
S. Ishibashi ◽  
K. Terakura
Keyword(s):  
Magnetic Structure ◽  
First Principles ◽  
Theoretical Study ◽  
Teller Distortion ◽  
Full Structure ◽  
Jahn Teller ◽  
Jahn Teller Distortion

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.

Influence of magnetic ordering and Jahn–Teller distortion on the lithiation process of LiMn2O4

2017 ◽  
Vol 19 (9) ◽  
pp. 6481-6486 ◽  
Author(s):  
Wei-Wei Liu ◽  
Da Wang ◽  
Zhifan Wang ◽  
Jianguo Deng ◽  
Woon-Ming Lau ◽  
...  
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Magnetic Ordering ◽  
Li Ion Batteries ◽  
Promising Candidate ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Li Ion ◽  
Jahn Teller Distortion

We performed extensive first-principles studies on the magnetic ordering and Jahn–Teller (JT) distortion of spinel LiMn2O4, a promising candidate for cathode materials in Li-ion batteries.

THE ORBITAL ORDERING OF THE CUBIC KCrF3

2012 ◽  
Vol 26 (04) ◽  
pp. 1150025 ◽  
Author(s):  
MINPING ZHANG ◽  
GUANGTAO WANG
Keyword(s):  
Electron Correlation ◽  
First Principles ◽  
Theoretical Calculations ◽  
Cubic Phase ◽  
Orbital Ordering ◽  
Teller Distortion ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
First Principles Method

The electronic, magnetic and orbital structures of KCrF 3 in the cubic phase are studied by first principles method. In the cubic phase, the three Cr - F bonds distance are equal. If the Jahn–Teller distortion is the origin of the orbital polarization, the orbital ordering would disappear. However, our theoretical calculations show that the orbital ordering exists even without the Jahn–Teller distortion. By studying how the orbital polarization changes with the electron correlation and the Jahn–Teller distortion, we found that the origin of the orbital polarization should be the electron correlation and the Jahn–Teller distortion can reinforced such polarization.

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