First-principles calculations on the LiMSO4F/MSO4F (M = Fe, Co, and Ni) systems

Journal of Physical Chemistry C

Volumn 115, Issue 14, 2011, Pages 7032-7037

  Cai, Yongmao ^a   Chen, Gang ^a   Xu, Xiaoguang ^b   Du, Fei ^a   Li, Zhe ^a   Meng, Xing ^a   Wang, Chunzhong ^a   Wei, Yingjin ^a  

^a JILIN UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC GROUND STATE; CHARGE-TRANSFER INSULATORS; FIRST-PRINCIPLES CALCULATION; HIGH SPINS; INTERCALATION VOLTAGES; MOTT-HUBBARD INSULATOR; OXYGEN ANION; THERMAL STABILITY;

ANTIFERROMAGNETISM; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; ION EXCHANGE; OXYGEN;

CALCULATIONS;

EID: 79953764179     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp111310g     Document Type: Article

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