Ab initio study of the effects of Mg doping on electronic structure of Li(Co, Al)O2

被引：18

作者：

Xu, XG ^{[1
]}

Wang, CZ ^{[1
]}

Lu, W ^{[1
]}

Meng, X ^{[1
]}

Sun, Y ^{[1
]}

Chen, G ^{[1
]}

机构：

[1] Jilin Univ, Alan G MacDirmid Inst, Coll Mat Sci & Engn, Key Lab Automobile Mat,Minist Educ, Changchun 130023, Peoples R China

来源：

ACTA PHYSICA SINICA | 2005年 / 54卷 / 01期

关键词：

Li(Co; Al); O-2; electronic structure; first-principles; conductivity;

D O I：

10.7498/aps.54.313

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electronic structures of Li ( Co, Al) O-2 and Mg-doped Li ( Co, Al) O-2 were studied theoretically via ab initio calculation based on density-functional theory. Studies of band structures and density of states show that hole states appear in the valence bands of the Mg-doped material as well as an increase in bandwidth, which are in charge of the increase in the observed electronic conductivity. It was found by analysis of Co3d density of states that the divalence Mg doping induces a higher cobalt valence state between Co3+ and Co4+ in Li(Co, Al, Mg)O-2, which is in good agreement with experimental results. Using the band theory, we have calculated the average valence states of Co and O.

引用

页码：313 / 316

页数：4

共 19 条

[11] First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions
Marianetti, CA
Morgan, D
Ceder, G
[J]. PHYSICAL REVIEW B, 2001, 63 (22):
[12] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS
PAYNE, MC
TETER, MP
ALLAN, DC
ARIAS, TA
JOANNOPOULOS, JD
[J]. REVIEWS OF MODERN PHYSICS, 1992, 64 (04) : 1045 - 1097
[13] Ab initio calculation of the electronic structure of carbon and oxygen impurities in GaN
Shen, YW
Kang, JY
[J]. ACTA PHYSICA SINICA, 2002, 51 (03) : 645 - 648
[14] Electronic conductivity of LiCoO2 and its enhancement by magnesium doping
Tukamoto, H
West, AR
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1997, 144 (09) : 3164 - 3168
[15] First-principles investigation of phase stability in LixCoO2
Van der Ven, A
Aydinol, MK
Ceder, G
Kresse, G
Hafner, J
[J]. PHYSICAL REVIEW B, 1998, 58 (06): : 2975 - 2987
[16] First principles study on the ferro electricity of the perovskite ABO3 ferroelectrics
Wang, YX
Zhong, WL
Wang, CL
Zhang, PL
Su, XT
[J]. CHINESE PHYSICS, 2002, 11 (07): : 714 - 719
[17] WANG ZL, 1998, FUNCTIONAL SMART MAT, P64
[18] Ab initio study of the effects of Mg, Al doping on the electronic structure of LiCoO2
Xu, XG
Wei, YJ
Meng, X
Wang, CZ
Huang, ZF
Chen, G
[J]. ACTA PHYSICA SINICA, 2004, 53 (01) : 210 - 213
[19] Electronic structure of Li(Co, Mg)O2 studied by electron energy-loss spectrometry and first-principles calculation
Xu, XG
Li, C
Li, JX
Kolb, U
Wu, F
Chen, G
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (42): : 11648 - 11651

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