Determination of Electronic Structure and Band Gap of Li2MnP2O7 via First-Principle Study

被引：5

作者：

Rasiman, M. S. A. ^{[1
,2
]}

Badrudin, F. W. ^{[4
]}

Kudin, T. I. T. ^{[1
,2
]}

Yaakob, M. K. ^{[1
,2
]}

Taib, M. F. M. ^{[1
,2
]}

Yahya, M. Z. A. ^{[4
]}

Hassan, O. H. ^{[2
,3
]}

机构：

[1] Univ Teknol MARA, Inst Sci, Fac Sci Appl, Shah Alam 40450, Selangor, Malaysia

[2] Univ Teknol MARA, Inst Sci, Ion Mat & Devices iMADE Res Lab, Shah Alam 40450, Selangor, Malaysia

[3] Univ Teknol MARA, Dept Ind Ceram, Fac Art & Design, Shah Alam 40450, Selangor, Malaysia

[4] Univ Pertahanan Nas Malaysia, Fac Def Sci & Technol, Kuala Lumpur 57000, Malaysia

来源：

INTEGRATED FERROELECTRICS | 2014年 / 155卷 / 01期

关键词：

Density functional theory (DFT); electronic properties; Li2MnP2O7; LIFEPO4; CATHODE; SNTIO3;

D O I：

10.1080/10584587.2014.905160

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The pyrochlore Li2MnP2O7 structure is an important new class of cathode for lithium ion batteries. First-principle calculations of ferromagnetic and antiferromagnetic (AFM) Li2MnP2O7 have been conducted within both the local density approximation (LDA) and the LDA+U frameworks. The optimized lattice parameters for AFM configuration calculated using the LDA+U scheme are closest and in good agreement with the experimental results. The electronic density of state analysis shows that Li2MnP2O7 is a charge-transfer insulator with a large band gap (4.183 eV) contributed between the O-2p and Mn-3d states, indicating that Li2MnP2O7 possesses poor electronic conductivity.

引用

页码：71 / 79

页数：9

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