First-PrinciplesStudiesofStructuralEvolutionsinCathodeMaterialsLiMO2（M=Co,Mn,Ni）

被引：0
|
作者：
孙瑜锋 [1 ,2 ]
龚新高 [1 ,2 ]
杨吉辉 [1 ,2 ]
机构：
[1] Key Laboratory for Computational Physical Sciences (MOE), Department of Physics,Fudan University
[2] Shanghai Qizhi
来源：
Chinese Physics Letters | 2024年 / 41卷 / 10期
关键词：
D O I：
暂无
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
<正>We explore the structural evolutions of stoichiometric LiMO2 using the first-principles calculations combined with the cluster expansion method. We automatically obtain the ground state structures of the stoichiometric LiMO2 by just considering the cation orderings in the quasi rock-salt structures and the following structural relaxations due to both the atomic size mismatches and the Jahn–Teller distortions.
引用
收藏
页码：132 / 139
页数：8
相关论文
共 50 条
  • [1] DFT Study on Metamagnetics β-M (OH)2 (M = Mn, Fe, Co, Ni)
    Garcia-Castro, A. C.
    Ospina, R.
    Romero, A. H.
    6TH NATIONAL CONFERENCE ON ENGINEERING PHYSICS AND THE 1ST INTERNATIONAL CONFERENCE ON APPLIED PHYSICS ENGINEERING & INNOVATION, 2019, 1247
  • [2] Magnetic properties of trinuclear Ni-M-Ni complexes, M = Mn, Co and Ni
    Atakol, Orhan
    Boca, Roman
    Ercan, Ismail
    Ercan, Filiz
    Fuess, Hartmut
    Haase, Wolfgang
    Herchel, Radovan
    CHEMICAL PHYSICS LETTERS, 2006, 423 (1-3) : 192 - 196
  • [3] First-Principles Studies of Structural Evolutions in Cathode Materials LiMO2 (M=Co, Mn, Ni)
    Sun, Yufeng
    Gong, Xin-Gao
    Yang, Ji-Hui
    CHINESE PHYSICS LETTERS, 2024, 41 (10)
  • [4] First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)
    Vallverdu, Germain
    Minvielle, Marie
    Andreu, Nathalie
    Gonbeau, Danielle
    Baraille, Isabelle
    SURFACE SCIENCE, 2016, 649 : 46 - 55
  • [5] First-Principles Studies of Structural Evolutions in Cathode Materials LiMO2 (M=Co, Mn, Ni)
    Sun, Yufeng
    Gong, Xin-Gao
    Yang, Ji-Hui
    Chinese Physics Letters, 41 (10):
  • [6] First-principles study of magnetoelastic effect in the difluoride compounds MF2 (M = Mn, Fe, Co, Ni)
    Das, Hena
    Kanungo, Sudipta
    Saha-Dasgupta, T.
    PHYSICAL REVIEW B, 2012, 86 (05)
  • [7] Absence of structural transition in M0.5IrTe2 (M = Mn, Fe, Co, Ni)
    Yan, J. -Q.
    Saparov, B.
    Sefat, A. S.
    Yang, H.
    Cao, H. B.
    Zhou, H. D.
    Sales, B. C.
    Mandrus, D. G.
    PHYSICAL REVIEW B, 2013, 88 (13)
  • [8] Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations
    Koyama, Yukinori
    Arai, Hajime
    Tanaka, Isao
    Uchimoto, Yoshiharu
    Ogumi, Zempachi
    CHEMISTRY OF MATERIALS, 2012, 24 (20) : 3886 - 3894
  • [9] PROPERTIES OF M2+ (M2+ =NI, MN, CU, CO) AND F-SUBSTITUTED ORTHOFERRITES
    ROBBINS, M
    PIERCE, RD
    WOLFE, R
    JOURNAL OF APPLIED PHYSICS, 1971, 42 (04) : 1563 - &
  • [10] BIMETALLIC COMPOUNDS OF TRANS-CYCLOHEXANE-1,2-DIAMINE-NNN'N'-TETRA-ACETATE (CDTA) .3. STRUCTURAL AND MAGNETIC CHARACTERIZATION OF THE DINUCLEAR [M(OH2)5][M'(CDTA)].H2O (M,M'=NI,NI - MN,NI - MN,CU - CO,NI - OR CO,CU) AND THE TETRANUCLEAR [M(OH2)4][M'(CDTA)(OH2)].4H2O (M,M' = ZN,ZN - ZN-CO - CO,CO - OR MN,CO) COMPLEXESO
    FUERTES, A
    MIRAVITLLES, C
    ESCRIVA, E
    CORONADO, E
    BELTRAN, D
    PADEL, L
    JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1989, (05): : 863 - 871
12345